(2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid

C19H18N2O5S — CID 18596175

IUPAC(2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid
SMILESC[C@H](NC(=O)C(NC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H18N2O5S/c1-12(18(24)25)20-16(23)17(21-15(22)13-8-4-2-5-9-13)27-19(26)14-10-6-3-7-11-14/h2-12,17H,1H3,(H,20,23)(H,21,22)(H,24,25)/t12-,17?/m0/s1
InChIKeyMJFLZPUNHFWOIO-WHUIICBVSA-N
MW386.43 g/mol
LogP1.91
Rot. Bonds7

About (2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid

(2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid (PubChem CID 18596175) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid
PubChem CID18596175
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid
SMILESC[C@H](NC(=O)C(NC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H18N2O5S/c1-12(18(24)25)20-16(23)17(21-15(22)13-8-4-2-5-9-13)27-19(26)14-10-6-3-7-11-14/h2-12,17H,1H3,(H,20,23)(H,21,22)(H,24,25)/t12-,17?/m0/s1
InChIKeyMJFLZPUNHFWOIO-WHUIICBVSA-N
XLogP1.91
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[[2,2-bis(benzoylsulfanyl)acetyl]amino]propanoic acid
CID 13322357
2-benzamido-2-propan-2-ylsulfanylacetic acid
CID 24976504
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid
CID 57080428
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzamide
CID 42909871
ethane;N-(4-methyl-3-oxopentan-2-yl)benzamide
CID 168983006
N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 68732786
N-[1-(1,3-dihydroxypropan-2-ylamino)-1-oxopropan-2-yl]benzamide
CID 65315325
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid (CID 18596175) is (2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid is C[C@H](NC(=O)C(NC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid?
The InChIKey is MJFLZPUNHFWOIO-WHUIICBVSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-12(18(24)25)20-16(23)17(21-15(22)13-8-4-2-5-9-13)27-19(26)14-10-6-3-7-11-14/h2-12,17H,1H3,(H,20,23)(H,21,22)(H,24,25)/t12-,17?/m0/s1.
What are the key properties of (2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid?
(2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid has a molecular weight of 386.43 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 18596175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).