2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid

C14H19BrN2O3 — CID 61196456

IUPAC2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)NCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-8-14(2,12(18)19)17-13(20)16-9-10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJTQRSDMYKRVEGI-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.89
Rot. Bonds6

About 2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid

2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid (PubChem CID 61196456) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid
PubChem CID61196456
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)NCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-8-14(2,12(18)19)17-13(20)16-9-10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJTQRSDMYKRVEGI-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methylamino]-2-methylpentanoic acid
CID 43619765
2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid
CID 63244586
2-methyl-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 61205187
2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 62533110
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
2-[(2,5-difluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 63792612
4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299830
2-(butylcarbamoylamino)-2-methylpentanoic acid
CID 43619164
2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79710519
2-bromo-N-[(4-bromophenyl)methyl]-2-methylpropanamide
CID 116816881
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
2-[(5-bromopyridine-2-carbonyl)amino]-2-methylpentanoic acid
CID 62958243

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid (CID 61196456) is 2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid is CCCC(C)(NC(=O)NCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The InChIKey is JTQRSDMYKRVEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-8-14(2,12(18)19)17-13(20)16-9-10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid?
2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 61196456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).