(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid

C15H23NO3 — CID 54571397

IUPAC(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCCCCN[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H23NO3/c1-2-3-4-5-10-16-14(15(18)19)11-12-6-8-13(17)9-7-12/h6-9,14,16-17H,2-5,10-11H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyZXNBFWFKBATCOL-AWEZNQCLSA-N
MW265.35 g/mol
LogP2.56
Rot. Bonds9

About (2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 54571397) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID54571397
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCCCCN[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H23NO3/c1-2-3-4-5-10-16-14(15(18)19)11-12-6-8-13(17)9-7-12/h6-9,14,16-17H,2-5,10-11H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyZXNBFWFKBATCOL-AWEZNQCLSA-N
XLogP2.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.56
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-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine
CID 174361704
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
4-[2-(decylamino)propyl]phenol
CID 115494442
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944
(2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid
CID 68644560
(2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid
CID 71418043
2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid
CID 174942726
hexyl (2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoate
CID 141493620
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 54571397) is (2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid is CCCCCCN[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is ZXNBFWFKBATCOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23NO3/c1-2-3-4-5-10-16-14(15(18)19)11-12-6-8-13(17)9-7-12/h6-9,14,16-17H,2-5,10-11H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 54571397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).