(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid

C14H20ClNO3 — CID 159296460

IUPAC(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid
SMILESCOc1ccc(CCCCl)cc1C[C@H](N)CC(=O)O
InChIInChI=1S/C14H20ClNO3/c1-19-13-5-4-10(3-2-6-15)7-11(13)8-12(16)9-14(17)18/h4-5,7,12H,2-3,6,8-9,16H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyVBIOQOVAJZGNDL-LBPRGKRZSA-N
MW285.77 g/mol
LogP2.21
Rot. Bonds8

About (3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid

(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid (PubChem CID 159296460) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is (3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid
PubChem CID159296460
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid
SMILESCOc1ccc(CCCCl)cc1C[C@H](N)CC(=O)O
InChIInChI=1S/C14H20ClNO3/c1-19-13-5-4-10(3-2-6-15)7-11(13)8-12(16)9-14(17)18/h4-5,7,12H,2-3,6,8-9,16H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyVBIOQOVAJZGNDL-LBPRGKRZSA-N
XLogP2.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
CID 82478281
(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid;N-[(2S)-1-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;2-chloroacetaldehyde;N-[(2S)-1-[5-(3-chloropropyl)-2-methoxyphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 159296459
1-(2-methoxy-5-propylphenyl)butan-2-amine
CID 170890563
3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid
CID 145252004
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
methyl 3-amino-4-(2-methoxy-5-methylphenyl)butanoate
CID 82351379
3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid
CID 115241806
3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid
CID 67208775
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
2-amino-5-(3,4-dimethoxyphenyl)pentanoic acid
CID 115005508
3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid
CID 82351098

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid?
The IUPAC name of (3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid (CID 159296460) is (3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid is COc1ccc(CCCCl)cc1C[C@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid?
The InChIKey is VBIOQOVAJZGNDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-19-13-5-4-10(3-2-6-15)7-11(13)8-12(16)9-14(17)18/h4-5,7,12H,2-3,6,8-9,16H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid?
(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid has a molecular weight of 285.77 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid is sourced from PubChem (CID 159296460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).