(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

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Related Compounds

(3S)-3-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxo-7-phenylheptanoic acid
CID 160778155
2-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115140997
(2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 2088738
3-methyl-5-(naphthalen-1-ylmethylamino)-5-oxopentanoic acid
CID 62965446
3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161
3-amino-N-(2-naphthalen-1-ylethyl)butanamide
CID 115154377
3-methyl-4-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 81063161
(4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid
CID 155121975
(3R)-3-acetamido-4-naphthalen-1-ylbutanoic acid
CID 166000608
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
CID 158584949
2-[[2-(naphthalene-1-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 77473542

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).