3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid

C11H13BrN2O3 — CID 107576602

IUPAC3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(Br)cc(NC(=O)NCCC(=O)O)c1
InChIInChI=1S/C11H13BrN2O3/c1-7-4-8(12)6-9(5-7)14-11(17)13-3-2-10(15)16/h4-6H,2-3H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyKRBIXPSDQPMDGP-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.35
Rot. Bonds4

About 3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid

3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid (PubChem CID 107576602) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
PubChem CID107576602
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(Br)cc(NC(=O)NCCC(=O)O)c1
InChIInChI=1S/C11H13BrN2O3/c1-7-4-8(12)6-9(5-7)14-11(17)13-3-2-10(15)16/h4-6H,2-3H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyKRBIXPSDQPMDGP-UHFFFAOYSA-N
XLogP2.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-iodo-5-methylphenyl)carbamoylamino]propanoic acid
CID 122093342
3-(3-bromo-5-methylanilino)propanoic acid
CID 107583064
4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107584192
4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576529
1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea
CID 84527152
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
4-(3-bromo-5-methylanilino)butanoic acid
CID 107583188
3-[(3,5-dichlorophenyl)carbamoylamino]propanoic acid
CID 28511134
3-[(3,5-difluorophenyl)carbamoylamino]propanoic acid
CID 61189395
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611
3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122095209

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid (CID 107576602) is 3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid is Cc1cc(Br)cc(NC(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid?
The InChIKey is KRBIXPSDQPMDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-7-4-8(12)6-9(5-7)14-11(17)13-3-2-10(15)16/h4-6H,2-3H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid?
3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107576602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).