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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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).