2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid

C19H19NO4S — CID 134142857

IUPAC2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H19NO4S/c21-17(12-15-9-5-2-6-10-15)20-16(19(24)25-13-18(22)23)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyPRPHFDLZLIQMOX-INIZCTEOSA-N
MW357.43 g/mol
LogP2.30
Rot. Bonds8

About 2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid

2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid (PubChem CID 134142857) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid
PubChem CID134142857
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H19NO4S/c21-17(12-15-9-5-2-6-10-15)20-16(19(24)25-13-18(22)23)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyPRPHFDLZLIQMOX-INIZCTEOSA-N
XLogP2.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzylpenicilloic acid
CID 445702
Phenylacetyl-L-phenylalanine
CID 47579
N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine
CID 448249
Phe-Met
CID 7010506
Methionylphenylalanine
CID 100048
Penilloic acid
CID 255293
Penicilloate
CID 98994
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-methylbutanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
CID 4369208
(2R,4S)-2-((R)-Benzylcarbamoyl-phenylacetyl-methyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
CID 446136
Ac-Cys(1)-Ala-Phe-Ile-Met-(1)
CID 71716470
N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide
CID 3136355
FM zwitterion
CID 7010505

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid (CID 134142857) is 2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid is O=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1.
What is the InChIKey of 2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid?
The InChIKey is PRPHFDLZLIQMOX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO4S/c21-17(12-15-9-5-2-6-10-15)20-16(19(24)25-13-18(22)23)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid?
2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid has a molecular weight of 357.43 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid is sourced from PubChem (CID 134142857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).