(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid

C17H17BrN2O3 — CID 71569333

IUPAC(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCc1cc(Br)ccc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17BrN2O3/c1-11-9-13(18)7-8-14(11)19-17(23)20-15(16(21)22)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,21,22)(H2,19,20,23)/t15-/m0/s1
InChIKeyCOFMYWOFNPNTRS-HNNXBMFYSA-N
MW377.24 g/mol
LogP3.57
Rot. Bonds5

About (2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid

(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 71569333) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID71569333
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCc1cc(Br)ccc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17BrN2O3/c1-11-9-13(18)7-8-14(11)19-17(23)20-15(16(21)22)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,21,22)(H2,19,20,23)/t15-/m0/s1
InChIKeyCOFMYWOFNPNTRS-HNNXBMFYSA-N
XLogP3.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654
N-[1-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17490654
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031
2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084242
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 78098636
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid
CID 56986865
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid (CID 71569333) is (2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid is Cc1cc(Br)ccc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is COFMYWOFNPNTRS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-11-9-13(18)7-8-14(11)19-17(23)20-15(16(21)22)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,21,22)(H2,19,20,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 377.24 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 71569333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).