2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

C14H19BrN2O3 — CID 61416271

IUPAC2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)N(C)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-5-4-6-11(15)7-10/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyIHHUJTKIQVTODC-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.70
Rot. Bonds5

About 2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 61416271) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID61416271
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)N(C)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-5-4-6-11(15)7-10/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyIHHUJTKIQVTODC-UHFFFAOYSA-N
XLogP2.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 61411634
(2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010506
(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009414
(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826611
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415366
1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115589435
(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
CID 119368324
N-[(3-bromophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 61041591
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 61416271) is 2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)N(C)Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is IHHUJTKIQVTODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-5-4-6-11(15)7-10/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 61416271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).