(3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid

C20H23NO4 — CID 162097900

IUPAC(3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@@H](C)CC(=O)O)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C20H23NO4/c1-13(12-19(23)24)20(25)21-14(2)18(22)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,13-14H,10-12H2,1-2H3,(H,21,25)(H,23,24)/t13-,14-/m0/s1
InChIKeyZEMNTTJMKHEMJQ-KBPBESRZSA-N
MW341.41 g/mol
LogP2.96
Rot. Bonds8

About (3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 162097900) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID162097900
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@@H](C)CC(=O)O)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C20H23NO4/c1-13(12-19(23)24)20(25)21-14(2)18(22)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,13-14H,10-12H2,1-2H3,(H,21,25)(H,23,24)/t13-,14-/m0/s1
InChIKeyZEMNTTJMKHEMJQ-KBPBESRZSA-N
XLogP2.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 162097900) is (3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@@H](C)CC(=O)O)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZEMNTTJMKHEMJQ-KBPBESRZSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13(12-19(23)24)20(25)21-14(2)18(22)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,13-14H,10-12H2,1-2H3,(H,21,25)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162097900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).