2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid

C12H14N2O3S — CID 22826699

IUPAC2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid
SMILESC[C@H](N)C(=O)NC(C(=O)O)C(=S)c1ccccc1
InChIInChI=1S/C12H14N2O3S/c1-7(13)11(15)14-9(12(16)17)10(18)8-5-3-2-4-6-8/h2-7,9H,13H2,1H3,(H,14,15)(H,16,17)/t7-,9?/m0/s1
InChIKeyFFBNDARPKQEPFI-JAVCKPHESA-N
MW266.32 g/mol
LogP0.32
Rot. Bonds5

About 2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid

2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid (PubChem CID 22826699) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid
PubChem CID22826699
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid
SMILESC[C@H](N)C(=O)NC(C(=O)O)C(=S)c1ccccc1
InChIInChI=1S/C12H14N2O3S/c1-7(13)11(15)14-9(12(16)17)10(18)8-5-3-2-4-6-8/h2-7,9H,13H2,1H3,(H,14,15)(H,16,17)/t7-,9?/m0/s1
InChIKeyFFBNDARPKQEPFI-JAVCKPHESA-N
XLogP0.32
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-phenylpropane-1-thione
CID 175332541
(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide
CID 58459766
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid
CID 71407773
(2S)-2-amino-N-(2-amino-2-oxo-1-phenylethyl)propanamide
CID 119276132
(2R)-2-amino-N-(2-methyl-1-phenylpropyl)propanamide;hydrochloride
CID 119273389
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
(2R)-2-amino-N-phenylpropanamide
CID 10607114
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid (CID 22826699) is 2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid.
What is the SMILES notation for 2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid is C[C@H](N)C(=O)NC(C(=O)O)C(=S)c1ccccc1.
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid?
The InChIKey is FFBNDARPKQEPFI-JAVCKPHESA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-7(13)11(15)14-9(12(16)17)10(18)8-5-3-2-4-6-8/h2-7,9H,13H2,1H3,(H,14,15)(H,16,17)/t7-,9?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid?
2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid has a molecular weight of 266.32 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid is sourced from PubChem (CID 22826699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).