(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid

C14H19BrN2O3 — CID 78976471

IUPAC(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1cc(NC(=O)N[C@H](CC(C)C)C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-10-4-5-11(15)9(3)7-10/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyOEOYJBUIHDYYLR-GFCCVEGCSA-N
MW343.22 g/mol
LogP3.38
Rot. Bonds5

About (2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid

(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 78976471) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID78976471
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1cc(NC(=O)N[C@H](CC(C)C)C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-10-4-5-11(15)9(3)7-10/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyOEOYJBUIHDYYLR-GFCCVEGCSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
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-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084105
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61183786
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
1-(4-bromo-3-methylphenyl)-3-(1-phenylethyl)urea
CID 47194369
2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61468440
(2R)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-methylpentanoic acid
CID 78976000
(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 78976471) is (2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid is Cc1cc(NC(=O)N[C@H](CC(C)C)C(=O)O)ccc1Br.
What is the InChIKey of (2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is OEOYJBUIHDYYLR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-10-4-5-11(15)9(3)7-10/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 78976471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).