(2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid

C22H26N2O4S — CID 10319625

IUPAC(2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C22H26N2O4S/c25-20(12-11-16-7-3-1-4-8-16)23-19(15-17-9-5-2-6-10-17)21(26)24-18(13-14-29)22(27)28/h1-10,18-19,29H,11-15H2,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyPNSHFPPDCLOSSV-OALUTQOASA-N
MW414.53 g/mol
LogP2.24
Rot. Bonds11

About (2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid

(2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid (PubChem CID 10319625) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid
PubChem CID10319625
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C22H26N2O4S/c25-20(12-11-16-7-3-1-4-8-16)23-19(15-17-9-5-2-6-10-17)21(26)24-18(13-14-29)22(27)28/h1-10,18-19,29H,11-15H2,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyPNSHFPPDCLOSSV-OALUTQOASA-N
XLogP2.24
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid (CID 10319625) is (2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid is O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid?
The InChIKey is PNSHFPPDCLOSSV-OALUTQOASA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-20(12-11-16-7-3-1-4-8-16)23-19(15-17-9-5-2-6-10-17)21(26)24-18(13-14-29)22(27)28/h1-10,18-19,29H,11-15H2,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid?
(2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid has a molecular weight of 414.53 g/mol, XLogP of 2.24, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 10319625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).