3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid

C14H18BrNO5 — CID 123177284

IUPAC3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCOc1ccc(CC(NC(=O)OC(C)C)C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO5/c1-8(2)21-14(19)16-11(13(17)18)7-9-4-5-12(20-3)10(15)6-9/h4-6,8,11H,7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyMGOIEEJHXIXRRP-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.59
Rot. Bonds6

About 3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid

3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid (PubChem CID 123177284) has the molecular formula C14H18BrNO5 and a molecular weight of 360.20 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid
PubChem CID123177284
Molecular FormulaC14H18BrNO5
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCOc1ccc(CC(NC(=O)OC(C)C)C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO5/c1-8(2)21-14(19)16-11(13(17)18)7-9-4-5-12(20-3)10(15)6-9/h4-6,8,11H,7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyMGOIEEJHXIXRRP-UHFFFAOYSA-N
XLogP2.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid
CID 115144374
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
(3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575347
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68910907
2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 54970697
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid (CID 123177284) is 3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid is COc1ccc(CC(NC(=O)OC(C)C)C(=O)O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid?
The InChIKey is MGOIEEJHXIXRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5/c1-8(2)21-14(19)16-11(13(17)18)7-9-4-5-12(20-3)10(15)6-9/h4-6,8,11H,7H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid?
3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid has a molecular weight of 360.20 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid is sourced from PubChem (CID 123177284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).