(3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid

C15H16N2O4 — CID 7021432

IUPAC(3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid
SMILESCOc1cc(NC(=O)[C@@H](N)CC(=O)O)cc2ccccc12
InChIInChI=1S/C15H16N2O4/c1-21-13-7-10(6-9-4-2-3-5-11(9)13)17-15(20)12(16)8-14(18)19/h2-7,12H,8,16H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyPKJZGRPKEXFGGS-LBPRGKRZSA-N
MW288.30 g/mol
LogP1.59
Rot. Bonds5

About (3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid

(3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid (PubChem CID 7021432) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid
PubChem CID7021432
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid
SMILESCOc1cc(NC(=O)[C@@H](N)CC(=O)O)cc2ccccc12
InChIInChI=1S/C15H16N2O4/c1-21-13-7-10(6-9-4-2-3-5-11(9)13)17-15(20)12(16)8-14(18)19/h2-7,12H,8,16H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyPKJZGRPKEXFGGS-LBPRGKRZSA-N
XLogP1.59
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide;hydrochloride
CID 3014281
2-amino-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentanoic acid
CID 4060966
(2S)-2,6-diamino-N-[(2S)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
CID 71771494
2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
CID 171326285
[4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium
CID 176516516
3-amino-4-cyclohexyl-2-hydroxy-N-(4-methoxynaphthalen-2-yl)butanamide
CID 21198770
2-amino-4-methyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 24710340
[(2R)-6-azaniumyl-1-[[(2S)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]azanium
CID 86308285
3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 64896628
3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894583
N-[(2S)-2-amino-4-methylpentanoyl]-4-methoxynaphthalene-2-carboxamide
CID 18603775
3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
CID 64895496

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid (CID 7021432) is (3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid is COc1cc(NC(=O)[C@@H](N)CC(=O)O)cc2ccccc12.
What is the InChIKey of (3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is PKJZGRPKEXFGGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-21-13-7-10(6-9-4-2-3-5-11(9)13)17-15(20)12(16)8-14(18)19/h2-7,12H,8,16H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 7021432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).