2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid

C13H15NO4S — CID 10221358

IUPAC2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESC[C@@H](NC(=O)Cc1ccccc1)C(=O)SCC(=O)O
InChIInChI=1S/C13H15NO4S/c1-9(13(18)19-8-12(16)17)14-11(15)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyVFUPLKGPCOIXET-SECBINFHSA-N
MW281.33 g/mol
LogP1.08
Rot. Bonds6

About 2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid

2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid (PubChem CID 10221358) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid
PubChem CID10221358
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESC[C@@H](NC(=O)Cc1ccccc1)C(=O)SCC(=O)O
InChIInChI=1S/C13H15NO4S/c1-9(13(18)19-8-12(16)17)14-11(15)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyVFUPLKGPCOIXET-SECBINFHSA-N
XLogP1.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.08
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

Thiorphan
CID 3132
Phenylacetylglycine
CID 68144
Thiorphan, (S)-
CID 4369380
N-Formyl-L-methionyl-L-leucyl-L-phenylalanine
CID 443295
Benzylpenicilloic acid
CID 445702
FTase inhibitor I
CID 132887
N-(2-Phenylacetyl)alanine
CID 564251
N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine
CID 448249
Phe-Met
CID 7010506
Methionylphenylalanine
CID 100048
Benzylmercapturic acid
CID 107816
Penilloic acid
CID 255293

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid (CID 10221358) is 2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid is C[C@@H](NC(=O)Cc1ccccc1)C(=O)SCC(=O)O.
What is the InChIKey of 2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid?
The InChIKey is VFUPLKGPCOIXET-SECBINFHSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-9(13(18)19-8-12(16)17)14-11(15)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of 2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid?
2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid has a molecular weight of 281.33 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2-phenylacetyl)amino]propanoyl]sulfanylacetic acid is sourced from PubChem (CID 10221358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).