pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate

C15H22ClNO3 — CID 5276844

IUPACpentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate
SMILESCCCCCOC(=O)C(N)Cc1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H22ClNO3/c1-3-4-5-8-20-15(18)13(17)10-11-6-7-14(19-2)12(16)9-11/h6-7,9,13H,3-5,8,10,17H2,1-2H3
InChIKeyKBOIWINQHOLKGA-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.95
Rot. Bonds8

About pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate

pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate (PubChem CID 5276844) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namepentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate
PubChem CID5276844
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Namepentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate
SMILESCCCCCOC(=O)C(N)Cc1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H22ClNO3/c1-3-4-5-8-20-15(18)13(17)10-11-6-7-14(19-2)12(16)9-11/h6-7,9,13H,3-5,8,10,17H2,1-2H3
InChIKeyKBOIWINQHOLKGA-UHFFFAOYSA-N
XLogP2.95
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
octyl 2-amino-3-naphthalen-2-ylpropanoate
CID 166069428
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate
CID 165351321
ethyl 2-amino-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]propanoate
CID 170885623
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate
CID 156866425

Frequently Asked Questions

What is the IUPAC name of pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate?
The IUPAC name of pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate (CID 5276844) is pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate.
What is the SMILES notation for pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate?
The canonical SMILES for pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate is CCCCCOC(=O)C(N)Cc1ccc(OC)c(Cl)c1.
What is the InChIKey of pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate?
The InChIKey is KBOIWINQHOLKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-3-4-5-8-20-15(18)13(17)10-11-6-7-14(19-2)12(16)9-11/h6-7,9,13H,3-5,8,10,17H2,1-2H3.
What are the key properties of pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate?
pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate has a molecular weight of 299.80 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate is sourced from PubChem (CID 5276844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).