(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid

C22H20ClNO3 — CID 53341147

IUPAC(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C22H20ClNO3/c23-18-10-8-15(9-11-18)12-19(14-22(26)27)24-21(25)13-17-6-3-5-16-4-1-2-7-20(16)17/h1-11,19H,12-14H2,(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeySQWKHIHVSTUIHI-IBGZPJMESA-N
MW381.86 g/mol
LogP4.24
Rot. Bonds7

About (3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid

(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid (PubChem CID 53341147) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is (3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
PubChem CID53341147
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C22H20ClNO3/c23-18-10-8-15(9-11-18)12-19(14-22(26)27)24-21(25)13-17-6-3-5-16-4-1-2-7-20(16)17/h1-11,19H,12-14H2,(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeySQWKHIHVSTUIHI-IBGZPJMESA-N
XLogP4.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid?
The IUPAC name of (3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid (CID 53341147) is (3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid.
What is the SMILES notation for (3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid?
The canonical SMILES for (3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid is O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1cccc2ccccc12.
What is the InChIKey of (3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid?
The InChIKey is SQWKHIHVSTUIHI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20ClNO3/c23-18-10-8-15(9-11-18)12-19(14-22(26)27)24-21(25)13-17-6-3-5-16-4-1-2-7-20(16)17/h1-11,19H,12-14H2,(H,24,25)(H,26,27)/t19-/m0/s1.
What are the key properties of (3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid?
(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid has a molecular weight of 381.86 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 53341147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).