(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride

C57H96ClN5O23 — CID 157308756

IUPAC(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC[C@H](N)C(=O)OCc1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.Cl.N[C@@H](CO)C(=O)O
InChIInChI=1S/C16H23NO4.C11H15NO2.C10H18O5.C9H17NO4.C8H15NO5.C3H7NO3.ClH/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12;1-2-10(12)11(13)14-8-9-6-4-3-5-7-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-6(7(11)12)10-8(13)14-9(2,3)4;1-8(2,3)14-7(13)9-5(4-10)6(11)12;4-2(1-5)3(6)7;/h6-10,13H,5,11H2,1-4H3,(H,17,19);3-7,10H,2,8,12H2,1H3;1-6H3;6H,5H2,1-4H3,(H,10,13)(H,11,12);5,10H,4H2,1-3H3,(H,9,13)(H,11,12);2,5H,1,4H2,(H,6,7);1H/t13-;10-;;6-;5-;2-;/m00.000./s1
InChIKeyHTJBVHGLRZOXLP-BNXVVRIRSA-N
MW1254.86 g/mol
LogP7.52
Rot. Bonds17

About (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride

(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride (PubChem CID 157308756) has the molecular formula C57H96ClN5O23 and a molecular weight of 1254.86 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
PubChem CID157308756
Molecular FormulaC57H96ClN5O23
Molecular Weight1254.86 g/mol
Exact Mass1253.62
IUPAC Name(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC[C@H](N)C(=O)OCc1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.Cl.N[C@@H](CO)C(=O)O
InChIInChI=1S/C16H23NO4.C11H15NO2.C10H18O5.C9H17NO4.C8H15NO5.C3H7NO3.ClH/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12;1-2-10(12)11(13)14-8-9-6-4-3-5-7-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-6(7(11)12)10-8(13)14-9(2,3)4;1-8(2,3)14-7(13)9-5(4-10)6(11)12;4-2(1-5)3(6)7;/h6-10,13H,5,11H2,1-4H3,(H,17,19);3-7,10H,2,8,12H2,1H3;1-6H3;6H,5H2,1-4H3,(H,10,13)(H,11,12);5,10H,4H2,1-3H3,(H,9,13)(H,11,12);2,5H,1,4H2,(H,6,7);1H/t13-;10-;;6-;5-;2-;/m00.000./s1
InChIKeyHTJBVHGLRZOXLP-BNXVVRIRSA-N
XLogP7.52
TPSA433.82 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001254.86
LogP ≤ 57.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70415743
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride (CID 157308756) is (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC[C@H](N)C(=O)OCc1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.Cl.N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
The InChIKey is HTJBVHGLRZOXLP-BNXVVRIRSA-N. The full InChI is InChI=1S/C16H23NO4.C11H15NO2.C10H18O5.C9H17NO4.C8H15NO5.C3H7NO3.ClH/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12;1-2-10(12)11(13)14-8-9-6-4-3-5-7-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-6(7(11)12)10-8(13)14-9(2,3)4;1-8(2,3)14-7(13)9-5(4-10)6(11)12;4-2(1-5)3(6)7;/h6-10,13H,5,11H2,1-4H3,(H,17,19);3-7,10H,2,8,12H2,1H3;1-6H3;6H,5H2,1-4H3,(H,10,13)(H,11,12);5,10H,4H2,1-3H3,(H,9,13)(H,11,12);2,5H,1,4H2,(H,6,7);1H/t13-;10-;;6-;5-;2-;/m00.000./s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride has a molecular weight of 1254.86 g/mol, XLogP of 7.52, 17 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-aminobutanoate;benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride is sourced from PubChem (CID 157308756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).