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

C24H25ClN2O — CID 57402920

IUPAC(2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide
SMILESC[C@H](NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O/c1-16(18-8-10-21(11-9-18)20-6-4-3-5-7-20)23(26)24(28)27-17(2)19-12-14-22(25)15-13-19/h3-17,23H,26H2,1-2H3,(H,27,28)/t16-,17-,23-/m0/s1
InChIKeyRNVXFOXQUPCBCD-QQMNAOGKSA-N
MW392.93 g/mol
LogP5.32
Rot. Bonds6

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

(2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide (PubChem CID 57402920) has the molecular formula C24H25ClN2O and a molecular weight of 392.93 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide
PubChem CID57402920
Molecular FormulaC24H25ClN2O
Molecular Weight392.93 g/mol
Exact Mass392.17
IUPAC Name(2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide
SMILESC[C@H](NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O/c1-16(18-8-10-21(11-9-18)20-6-4-3-5-7-20)23(26)24(28)27-17(2)19-12-14-22(25)15-13-19/h3-17,23H,26H2,1-2H3,(H,27,28)/t16-,17-,23-/m0/s1
InChIKeyRNVXFOXQUPCBCD-QQMNAOGKSA-N
XLogP5.32
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 55.32
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-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide?
The IUPAC name of (2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide (CID 57402920) is (2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide is C[C@H](NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide?
The InChIKey is RNVXFOXQUPCBCD-QQMNAOGKSA-N. The full InChI is InChI=1S/C24H25ClN2O/c1-16(18-8-10-21(11-9-18)20-6-4-3-5-7-20)23(26)24(28)27-17(2)19-12-14-22(25)15-13-19/h3-17,23H,26H2,1-2H3,(H,27,28)/t16-,17-,23-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide?
(2S,3S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide has a molecular weight of 392.93 g/mol, XLogP of 5.32, 6 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-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide is sourced from PubChem (CID 57402920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).