3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid

C14H14N2O3 — CID 64896628

IUPAC3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C14H14N2O3/c15-11(8-13(17)18)14(19)16-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11H,8,15H2,(H,16,19)(H,17,18)
InChIKeyZFHKVDWEVHFPPX-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.58
Rot. Bonds4

About 3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid

3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (PubChem CID 64896628) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
PubChem CID64896628
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C14H14N2O3/c15-11(8-13(17)18)14(19)16-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11H,8,15H2,(H,16,19)(H,17,18)
InChIKeyZFHKVDWEVHFPPX-UHFFFAOYSA-N
XLogP1.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 70293663
(2R)-2-(naphthalen-1-ylcarbamoylamino)butanedioic acid
CID 40606625
3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid
CID 64897220
3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid
CID 64896269
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid
CID 62536880
naphthalen-1-ylurea;hydrochloride
CID 141142203
2-bromo-2-fluoro-N-naphthalen-1-ylacetamide
CID 163361767
(2S)-2-amino-N-naphthalen-1-yl-5-phenacylsulfanylpentanamide
CID 68939337
(2R)-2-(naphthalen-1-ylcarbamoylamino)pentanedioic acid
CID 95559600
(3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid
CID 7021432

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (CID 64896628) is 3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The InChIKey is ZFHKVDWEVHFPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c15-11(8-13(17)18)14(19)16-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11H,8,15H2,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 64896628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).