3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid

C14H19BrN2O3 — CID 81072206

IUPAC3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)Nc1ccc(C)cc1Br)CC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-10(7-13(18)19)8-16-14(20)17-12-5-4-9(2)6-11(12)15/h4-6,10H,3,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyBDACLMXDCBNMLN-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.38
Rot. Bonds6

About 3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid

3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 81072206) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID81072206
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)Nc1ccc(C)cc1Br)CC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-10(7-13(18)19)8-16-14(20)17-12-5-4-9(2)6-11(12)15/h4-6,10H,3,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyBDACLMXDCBNMLN-UHFFFAOYSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(4-bromo-2-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 81073449
3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 81069912
1-(2-bromo-4-methylphenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111473082
1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465
1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
CID 51928198
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 51928325
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700627
2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
3-[[(2-methoxyphenyl)carbamoylamino]methyl]pentanoic acid
CID 81066539
1-(2-bromo-4-methylphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108988244

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid (CID 81072206) is 3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)Nc1ccc(C)cc1Br)CC(=O)O.
What is the InChIKey of 3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is BDACLMXDCBNMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-10(7-13(18)19)8-16-14(20)17-12-5-4-9(2)6-11(12)15/h4-6,10H,3,7-8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid?
3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 81072206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).