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

C18H18BrN3O4 — CID 126520515

IUPAC2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNC(=O)Nc1ccc(Br)cc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18BrN3O4/c19-13-6-8-14(9-7-13)21-18(26)20-11-16(23)22-15(17(24)25)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,22,23)(H,24,25)(H2,20,21,26)
InChIKeyDOZYFCIIJWGMOW-UHFFFAOYSA-N
MW420.26 g/mol
LogP2.38
Rot. Bonds7

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

2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 126520515) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is 2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID126520515
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNC(=O)Nc1ccc(Br)cc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18BrN3O4/c19-13-6-8-14(9-7-13)21-18(26)20-11-16(23)22-15(17(24)25)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,22,23)(H,24,25)(H2,20,21,26)
InChIKeyDOZYFCIIJWGMOW-UHFFFAOYSA-N
XLogP2.38
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 27154407
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126520434
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid
CID 126520524
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 71569333
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 6914726

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid (CID 126520515) is 2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid is O=C(CNC(=O)Nc1ccc(Br)cc1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is DOZYFCIIJWGMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c19-13-6-8-14(9-7-13)21-18(26)20-11-16(23)22-15(17(24)25)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,22,23)(H,24,25)(H2,20,21,26).
What are the key properties of 2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid?
2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 420.26 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 126520515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).