pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

C14H21NO4 — CID 10038614

IUPACpentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCCCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO4/c1-2-3-4-7-19-14(18)11(15)8-10-5-6-12(16)13(17)9-10/h5-6,9,11,16-17H,2-4,7-8,15H2,1H3/t11-/m0/s1
InChIKeyWGYXRPGKLMQCLW-NSHDSACASA-N
MW267.32 g/mol
LogP1.70
Rot. Bonds7

About pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 10038614) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namepentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID10038614
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namepentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCCCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO4/c1-2-3-4-7-19-14(18)11(15)8-10-5-6-12(16)13(17)9-10/h5-6,9,11,16-17H,2-4,7-8,15H2,1H3/t11-/m0/s1
InChIKeyWGYXRPGKLMQCLW-NSHDSACASA-N
XLogP1.70
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
[(2R)-3-pentoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25056137
2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 63684327
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 57462281
[(2R,3S)-3-butoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91457081
octyl 2-amino-3-naphthalen-2-ylpropanoate
CID 166069428
butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 176729148
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate
CID 5276844
(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 106665955

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 10038614) is pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is CCCCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is WGYXRPGKLMQCLW-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-3-4-7-19-14(18)11(15)8-10-5-6-12(16)13(17)9-10/h5-6,9,11,16-17H,2-4,7-8,15H2,1H3/t11-/m0/s1.
What are the key properties of pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 267.32 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 10038614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).