(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide

C26H29ClN2O — CID 57392439

IUPAC(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide
SMILESCC(C)C(NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN2O/c1-17(2)25(22-13-15-23(27)16-14-22)29-26(30)24(28)18(3)19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-18,24-25H,28H2,1-3H3,(H,29,30)/t18-,24-,25?/m0/s1
InChIKeyYWOQSBVWBDQIDN-SYZSWVGQSA-N
MW420.98 g/mol
LogP5.95
Rot. Bonds7

About (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide

(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide (PubChem CID 57392439) has the molecular formula C26H29ClN2O and a molecular weight of 420.98 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide
PubChem CID57392439
Molecular FormulaC26H29ClN2O
Molecular Weight420.98 g/mol
Exact Mass420.20
IUPAC Name(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide
SMILESCC(C)C(NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN2O/c1-17(2)25(22-13-15-23(27)16-14-22)29-26(30)24(28)18(3)19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-18,24-25H,28H2,1-3H3,(H,29,30)/t18-,24-,25?/m0/s1
InChIKeyYWOQSBVWBDQIDN-SYZSWVGQSA-N
XLogP5.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide?
The IUPAC name of (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide (CID 57392439) is (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide is CC(C)C(NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide?
The InChIKey is YWOQSBVWBDQIDN-SYZSWVGQSA-N. The full InChI is InChI=1S/C26H29ClN2O/c1-17(2)25(22-13-15-23(27)16-14-22)29-26(30)24(28)18(3)19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-18,24-25H,28H2,1-3H3,(H,29,30)/t18-,24-,25?/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide?
(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide has a molecular weight of 420.98 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylphenyl)butanamide is sourced from PubChem (CID 57392439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).