(2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide

C22H24N2O3S — CID 10023661

IUPAC(2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C22H24N2O3S/c25-20(12-11-16-7-3-1-4-8-16)23-19(15-17-9-5-2-6-10-17)21(26)24-18-13-14-28-22(18)27/h1-10,18-19H,11-15H2,(H,23,25)(H,24,26)/t18-,19-/m0/s1
InChIKeyFGRHKSQXRPXQEP-OALUTQOASA-N
MW396.51 g/mol
LogP2.49
Rot. Bonds8

About (2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide

(2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide (PubChem CID 10023661) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
PubChem CID10023661
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C22H24N2O3S/c25-20(12-11-16-7-3-1-4-8-16)23-19(15-17-9-5-2-6-10-17)21(26)24-18-13-14-28-22(18)27/h1-10,18-19H,11-15H2,(H,23,25)(H,24,26)/t18-,19-/m0/s1
InChIKeyFGRHKSQXRPXQEP-OALUTQOASA-N
XLogP2.49
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide (CID 10023661) is (2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide is O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCSC1=O.
What is the InChIKey of (2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide?
The InChIKey is FGRHKSQXRPXQEP-OALUTQOASA-N. The full InChI is InChI=1S/C22H24N2O3S/c25-20(12-11-16-7-3-1-4-8-16)23-19(15-17-9-5-2-6-10-17)21(26)24-18-13-14-28-22(18)27/h1-10,18-19H,11-15H2,(H,23,25)(H,24,26)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide?
(2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide has a molecular weight of 396.51 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-2-oxothiolan-3-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide is sourced from PubChem (CID 10023661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).