2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate

C17H20N3O7S- — CID 101132896

IUPAC2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)SCC(=O)[O-])C(N)=O
InChIInChI=1S/C17H21N3O7S/c1-10(19-17(26)27-8-11-5-3-2-4-6-11)16(25)20-12(15(18)24)7-14(23)28-9-13(21)22/h2-6,10,12H,7-9H2,1H3,(H2,18,24)(H,19,26)(H,20,25)(H,21,22)/p-1/t10-,12?/m0/s1
InChIKeyDAFYSSUIXYLXKH-NUHJPDEHSA-M
MW410.43 g/mol
LogP-1.33
Rot. Bonds10

About 2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate

2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate (PubChem CID 101132896) has the molecular formula C17H20N3O7S- and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate.

Molecular Properties

Compound Name2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate
PubChem CID101132896
Molecular FormulaC17H20N3O7S-
Molecular Weight410.43 g/mol
Exact Mass410.10
IUPAC Name2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)SCC(=O)[O-])C(N)=O
InChIInChI=1S/C17H21N3O7S/c1-10(19-17(26)27-8-11-5-3-2-4-6-11)16(25)20-12(15(18)24)7-14(23)28-9-13(21)22/h2-6,10,12H,7-9H2,1H3,(H2,18,24)(H,19,26)(H,20,25)(H,21,22)/p-1/t10-,12?/m0/s1
InChIKeyDAFYSSUIXYLXKH-NUHJPDEHSA-M
XLogP-1.33
TPSA167.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]sulfanylacetate
CID 101132906
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate?
The IUPAC name of 2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate (CID 101132896) is 2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate.
What is the SMILES notation for 2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate?
The canonical SMILES for 2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate is C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)SCC(=O)[O-])C(N)=O.
What is the InChIKey of 2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate?
The InChIKey is DAFYSSUIXYLXKH-NUHJPDEHSA-M. The full InChI is InChI=1S/C17H21N3O7S/c1-10(19-17(26)27-8-11-5-3-2-4-6-11)16(25)20-12(15(18)24)7-14(23)28-9-13(21)22/h2-6,10,12H,7-9H2,1H3,(H2,18,24)(H,19,26)(H,20,25)(H,21,22)/p-1/t10-,12?/m0/s1.
What are the key properties of 2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate?
2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate has a molecular weight of 410.43 g/mol, XLogP of -1.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate is sourced from PubChem (CID 101132896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).