(2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid

C22H24N2O6S2 — CID 15850967

IUPAC(2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid
SMILESO=C(CCc1ccccc1)N[C@@H](CSSC[C@H](NC(=O)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H24N2O6S2/c25-19(12-11-15-7-3-1-4-8-15)23-17(21(27)28)13-31-32-14-18(22(29)30)24-20(26)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18-/m0/s1
InChIKeyXTHXNFLHACDWNQ-ROUUACIJSA-N
MW476.58 g/mol
LogP2.45
Rot. Bonds13

About (2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid

(2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid (PubChem CID 15850967) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid
PubChem CID15850967
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Name(2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid
SMILESO=C(CCc1ccccc1)N[C@@H](CSSC[C@H](NC(=O)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H24N2O6S2/c25-19(12-11-15-7-3-1-4-8-15)23-17(21(27)28)13-31-32-14-18(22(29)30)24-20(26)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18-/m0/s1
InChIKeyXTHXNFLHACDWNQ-ROUUACIJSA-N
XLogP2.45
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 131882838
CID 131882838
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid
CID 71498091
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
CID 22837359
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
(2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid
CID 22791860
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid?
The IUPAC name of (2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid (CID 15850967) is (2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid is O=C(CCc1ccccc1)N[C@@H](CSSC[C@H](NC(=O)c1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid?
The InChIKey is XTHXNFLHACDWNQ-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c25-19(12-11-15-7-3-1-4-8-15)23-17(21(27)28)13-31-32-14-18(22(29)30)24-20(26)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18-/m0/s1.
What are the key properties of (2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid?
(2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid has a molecular weight of 476.58 g/mol, XLogP of 2.45, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid is sourced from PubChem (CID 15850967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).