(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid

C14H18BrNO5 — CID 107834076

IUPAC(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
SMILESCOc1ccc(CCC(=O)NCC[C@H](O)C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO5/c1-21-12-4-2-9(8-10(12)15)3-5-13(18)16-7-6-11(17)14(19)20/h2,4,8,11,17H,3,5-7H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyIPIXLCXYYHYRTQ-NSHDSACASA-N
MW360.20 g/mol
LogP1.34
Rot. Bonds8

About (2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid

(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid (PubChem CID 107834076) has the molecular formula C14H18BrNO5 and a molecular weight of 360.20 g/mol. Its IUPAC name is (2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
PubChem CID107834076
Molecular FormulaC14H18BrNO5
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
SMILESCOc1ccc(CCC(=O)NCC[C@H](O)C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO5/c1-21-12-4-2-9(8-10(12)15)3-5-13(18)16-7-6-11(17)14(19)20/h2,4,8,11,17H,3,5-7H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyIPIXLCXYYHYRTQ-NSHDSACASA-N
XLogP1.34
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
CID 65219208
3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861986
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315523
3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide
CID 60566057
4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107836146
(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 114006677
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158303
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]benzohydrazide
CID 35556165

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid (CID 107834076) is (2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid is COc1ccc(CCC(=O)NCC[C@H](O)C(=O)O)cc1Br.
What is the InChIKey of (2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid?
The InChIKey is IPIXLCXYYHYRTQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrNO5/c1-21-12-4-2-9(8-10(12)15)3-5-13(18)16-7-6-11(17)14(19)20/h2,4,8,11,17H,3,5-7H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid?
(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid has a molecular weight of 360.20 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).