(2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid

C19H23NO4 — CID 68734772

IUPAC(2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid
SMILESO=C(CCCCCO)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C19H23NO4/c21-12-5-1-2-11-18(22)20-17(19(23)24)13-15-9-6-8-14-7-3-4-10-16(14)15/h3-4,6-10,17,21H,1-2,5,11-13H2,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyLPEMWKPWWQVNFJ-KRWDZBQOSA-N
MW329.40 g/mol
LogP2.50
Rot. Bonds9

About (2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid

(2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid (PubChem CID 68734772) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid
PubChem CID68734772
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid
SMILESO=C(CCCCCO)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C19H23NO4/c21-12-5-1-2-11-18(22)20-17(19(23)24)13-15-9-6-8-14-7-3-4-10-16(14)15/h3-4,6-10,17,21H,1-2,5,11-13H2,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyLPEMWKPWWQVNFJ-KRWDZBQOSA-N
XLogP2.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 23093240
(2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 68734078
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-4-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 107823520
(2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid
CID 146421445
2-formamido-3-naphthalen-1-ylpropanoic acid
CID 23093218
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
5-hydroxy-N-(1-naphthalen-1-ylethyl)pentanamide
CID 79199719
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of (2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid (CID 68734772) is (2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid is O=C(CCCCCO)N[C@@H](Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid?
The InChIKey is LPEMWKPWWQVNFJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23NO4/c21-12-5-1-2-11-18(22)20-17(19(23)24)13-15-9-6-8-14-7-3-4-10-16(14)15/h3-4,6-10,17,21H,1-2,5,11-13H2,(H,20,22)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid?
(2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 68734772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).