(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C19H32N2O5S — CID 131712173

IUPAC(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CSCC[C@H](N)CO
InChIInChI=1S/C14H19NO4.C5H13NOS/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-8-3-2-5(6)4-7/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);5,7H,2-4,6H2,1H3/t11-;5-/m00/s1
InChIKeyFTZZBAJNARELGI-FIZIFZEPSA-N
MW400.54 g/mol
LogP2.27
Rot. Bonds8

About (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 131712173) has the molecular formula C19H32N2O5S and a molecular weight of 400.54 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID131712173
Molecular FormulaC19H32N2O5S
Molecular Weight400.54 g/mol
Exact Mass400.20
IUPAC Name(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CSCC[C@H](N)CO
InChIInChI=1S/C14H19NO4.C5H13NOS/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-8-3-2-5(6)4-7/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);5,7H,2-4,6H2,1H3/t11-;5-/m00/s1
InChIKeyFTZZBAJNARELGI-FIZIFZEPSA-N
XLogP2.27
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 131712175
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18742175

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 131712173) is (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CSCC[C@H](N)CO.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is FTZZBAJNARELGI-FIZIFZEPSA-N. The full InChI is InChI=1S/C14H19NO4.C5H13NOS/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-8-3-2-5(6)4-7/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);5,7H,2-4,6H2,1H3/t11-;5-/m00/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 400.54 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 131712173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).