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

C14H19BrN2O3 — CID 65226761

IUPAC2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1ccc(C)c(Br)c1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-4-10(13(18)19)8-16-14(20)17-11-6-5-9(2)12(15)7-11/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXHXOSEKDUZTAAD-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.38
Rot. Bonds6

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

2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 65226761) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID65226761
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1ccc(C)c(Br)c1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-4-10(13(18)19)8-16-14(20)17-11-6-5-9(2)12(15)7-11/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXHXOSEKDUZTAAD-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

2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217917
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167165
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217961
2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65218136
2-[(naphthalen-2-ylcarbamoylamino)methyl]butanoic acid
CID 65222360
N-(3-bromo-4-methylphenyl)-2-ethylhexanamide
CID 55223159
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
2-[[(3-acetamidophenyl)carbamoylamino]methyl]butanoic acid
CID 65219158
2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463852
1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea
CID 110310322
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid (CID 65226761) is 2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid is CCCC(CNC(=O)Nc1ccc(C)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is XHXOSEKDUZTAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-4-10(13(18)19)8-16-14(20)17-11-6-5-9(2)12(15)7-11/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid?
2-[[(3-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 2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 65226761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).