tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C31H60N4O11 — CID 161062170

IUPACtert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)OC(C)(C)C.C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC(C)(C)C.C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5.C9H17NO4.C7H15NO2/c1-9(17-13(20)22-15(6,7)8)11(18)16-10(2)12(19)21-14(3,4)5;1-6(7(11)13-5)10-8(12)14-9(2,3)4;1-5(8)6(9)10-7(2,3)4/h9-10H,1-8H3,(H,16,18)(H,17,20);6H,1-5H3,(H,10,12);5H,8H2,1-4H3/t9-,10-;6-;5-/m110/s1
InChIKeyUDNSFCHYLCGGRG-MTQDCANESA-N
MW664.84 g/mol
LogP3.49
Rot. Bonds7

About tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 161062170) has the molecular formula C31H60N4O11 and a molecular weight of 664.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID161062170
Molecular FormulaC31H60N4O11
Molecular Weight664.84 g/mol
Exact Mass664.43
IUPAC Nametert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)OC(C)(C)C.C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC(C)(C)C.C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5.C9H17NO4.C7H15NO2/c1-9(17-13(20)22-15(6,7)8)11(18)16-10(2)12(19)21-14(3,4)5;1-6(7(11)13-5)10-8(12)14-9(2,3)4;1-5(8)6(9)10-7(2,3)4/h9-10H,1-8H3,(H,16,18)(H,17,20);6H,1-5H3,(H,10,12);5H,8H2,1-4H3/t9-,10-;6-;5-/m110/s1
InChIKeyUDNSFCHYLCGGRG-MTQDCANESA-N
XLogP3.49
TPSA210.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
CID 14487194
tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
CID 155444698
tert-butyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 86308273
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 6992568
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate
CID 86674523
methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 161062170) is tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](C)NC(=O)OC(C)(C)C.C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC(C)(C)C.C[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UDNSFCHYLCGGRG-MTQDCANESA-N. The full InChI is InChI=1S/C15H28N2O5.C9H17NO4.C7H15NO2/c1-9(17-13(20)22-15(6,7)8)11(18)16-10(2)12(19)21-14(3,4)5;1-6(7(11)13-5)10-8(12)14-9(2,3)4;1-5(8)6(9)10-7(2,3)4/h9-10H,1-8H3,(H,16,18)(H,17,20);6H,1-5H3,(H,10,12);5H,8H2,1-4H3/t9-,10-;6-;5-/m110/s1.
What are the key properties of tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 664.84 g/mol, XLogP of 3.49, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 161062170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).