methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate

C14H19BrN2O3 — CID 5225166

IUPACmethyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)Nc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C14H19BrN2O3/c1-4-9(2)12(13(18)20-3)17-14(19)16-11-7-5-6-10(15)8-11/h5-9,12H,4H2,1-3H3,(H2,16,17,19)
InChIKeyBKEWPOVFFHORKC-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.16
Rot. Bonds5

About methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate

methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate (PubChem CID 5225166) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
PubChem CID5225166
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)Nc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C14H19BrN2O3/c1-4-9(2)12(13(18)20-3)17-14(19)16-11-7-5-6-10(15)8-11/h5-9,12H,4H2,1-3H3,(H2,16,17,19)
InChIKeyBKEWPOVFFHORKC-UHFFFAOYSA-N
XLogP3.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
CID 7645627
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653
methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 945899
methyl (2R,3S)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 7678082
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
N-(1-amino-3-methyl-1-oxopentan-2-yl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 86983303
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491533
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491531
1-(3-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea
CID 42704037

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate (CID 5225166) is methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate is CCC(C)C(NC(=O)Nc1cccc(Br)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate?
The InChIKey is BKEWPOVFFHORKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-4-9(2)12(13(18)20-3)17-14(19)16-11-7-5-6-10(15)8-11/h5-9,12H,4H2,1-3H3,(H2,16,17,19).
What are the key properties of methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate?
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate has a molecular weight of 343.22 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate is sourced from PubChem (CID 5225166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).