(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid

C14H18BrN3O4 — CID 126520524

IUPAC(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H18BrN3O4/c1-8(2)12(13(20)21)18-11(19)7-16-14(22)17-10-5-3-9(15)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21)(H2,16,17,22)/t12-/m0/s1
InChIKeyYAWJRBUYUZIHOV-LBPRGKRZSA-N
MW372.22 g/mol
LogP1.80
Rot. Bonds6

About (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 126520524) has the molecular formula C14H18BrN3O4 and a molecular weight of 372.22 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid
PubChem CID126520524
Molecular FormulaC14H18BrN3O4
Molecular Weight372.22 g/mol
Exact Mass371.05
IUPAC Name(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H18BrN3O4/c1-8(2)12(13(20)21)18-11(19)7-16-14(22)17-10-5-3-9(15)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21)(H2,16,17,22)/t12-/m0/s1
InChIKeyYAWJRBUYUZIHOV-LBPRGKRZSA-N
XLogP1.80
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126520434
2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 126520515
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
2-[[2-(phenylcarbamoylamino)acetyl]amino]propanoic acid
CID 43170816
2-[(4-bromophenyl)carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 60605382
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838136
2-acetamido-N-(4-bromophenyl)-3-methylbutanamide
CID 17391080
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid (CID 126520524) is (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is YAWJRBUYUZIHOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrN3O4/c1-8(2)12(13(20)21)18-11(19)7-16-14(22)17-10-5-3-9(15)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21)(H2,16,17,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 372.22 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 126520524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).