4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid

C16H17NO3 — CID 10683518

IUPAC4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C16H17NO3/c1-11(17-15(18)9-10-16(19)20)13-8-4-6-12-5-2-3-7-14(12)13/h2-8,11H,9-10H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyAUSXHLAOQYCBAR-NSHDSACASA-N
MW271.32 g/mol
LogP2.88
Rot. Bonds5

About 4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid

4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid (PubChem CID 10683518) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid
PubChem CID10683518
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C16H17NO3/c1-11(17-15(18)9-10-16(19)20)13-8-4-6-12-5-2-3-7-14(12)13/h2-8,11H,9-10H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyAUSXHLAOQYCBAR-NSHDSACASA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic Acid
CID 4314943
(R)-2-((S)-2-isopropyl-4-(2-(naphthalen-1-yl)ethylamino)-4-oxobutanamido)-3-oxopropanoic acid
CID 49864363
N~4~-tritylasparagine
CID 15997511
6-{N-[(2,5-dimethylphenyl)ethyl]carbamoyl}cyclohex-3-enecarboxylic acid
CID 4347117
4-((Diphenylmethyl)amino)-4-oxobutanoic acid
CID 245011
N-(Triphenylmethyl)-L-asparagine
CID 7408309
(R)-4-Oxo-4-((1-phenylethyl)amino)butyric acid
CID 89035
(S)-4-Oxo-4-((1-phenylethyl)amino)butyric acid
CID 89036
(R)-(+)-N-[1-(1-Naphthyl)ethyl]succinamic acid
CID 16213040
(3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid
CID 25577337
Acetamide, N-[1-(1-naphthalenyl)ethyl]-
CID 593735
16-(Naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 15297878

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid (CID 10683518) is 4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)CCC(=O)O)c1cccc2ccccc12.
What is the InChIKey of 4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid?
The InChIKey is AUSXHLAOQYCBAR-NSHDSACASA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(17-15(18)9-10-16(19)20)13-8-4-6-12-5-2-3-7-14(12)13/h2-8,11H,9-10H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of 4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid?
4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-naphthalen-1-ylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10683518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).