(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid

C25H21NO5S2 — CID 18596168

IUPAC(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid
SMILESO=C(SCC(SC(=O)c1ccccc1)C(=O)N[C@H](C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NO5S2/c27-22(26-21(23(28)29)17-10-4-1-5-11-17)20(33-25(31)19-14-8-3-9-15-19)16-32-24(30)18-12-6-2-7-13-18/h1-15,20-21H,16H2,(H,26,27)(H,28,29)/t20?,21-/m0/s1
InChIKeyPHKNDMMPLFLNSR-LBAQZLPGSA-N
MW479.58 g/mol
LogP4.44
Rot. Bonds9

About (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid

(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid (PubChem CID 18596168) has the molecular formula C25H21NO5S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid
PubChem CID18596168
Molecular FormulaC25H21NO5S2
Molecular Weight479.58 g/mol
Exact Mass479.09
IUPAC Name(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid
SMILESO=C(SCC(SC(=O)c1ccccc1)C(=O)N[C@H](C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NO5S2/c27-22(26-21(23(28)29)17-10-4-1-5-11-17)20(33-25(31)19-14-8-3-9-15-19)16-32-24(30)18-12-6-2-7-13-18/h1-15,20-21H,16H2,(H,26,27)(H,28,29)/t20?,21-/m0/s1
InChIKeyPHKNDMMPLFLNSR-LBAQZLPGSA-N
XLogP4.44
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid
CID 54176724
2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid
CID 13322382
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid
CID 88695667
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498245
(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
2-[(2-benzamidoacetyl)amino]-2-phenylacetic acid
CID 132917045
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
CID 103871039
2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid
CID 4104670
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 169433659
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid (CID 18596168) is (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid is O=C(SCC(SC(=O)c1ccccc1)C(=O)N[C@H](C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid?
The InChIKey is PHKNDMMPLFLNSR-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H21NO5S2/c27-22(26-21(23(28)29)17-10-4-1-5-11-17)20(33-25(31)19-14-8-3-9-15-19)16-32-24(30)18-12-6-2-7-13-18/h1-15,20-21H,16H2,(H,26,27)(H,28,29)/t20?,21-/m0/s1.
What are the key properties of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid?
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid has a molecular weight of 479.58 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 18596168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).