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

C18H18BrN3O4 — CID 126520512

IUPAC(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNC(=O)Nc1ccc(Br)cc1)N[C@@H](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)/t15-/m0/s1
InChIKeyDOZYFCIIJWGMOW-HNNXBMFYSA-N
MW420.26 g/mol
LogP2.38
Rot. Bonds7

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

(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 126520512) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID126520512
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNC(=O)Nc1ccc(Br)cc1)N[C@@H](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)/t15-/m0/s1
InChIKeyDOZYFCIIJWGMOW-HNNXBMFYSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid (CID 126520512) is (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid is O=C(CNC(=O)Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is DOZYFCIIJWGMOW-HNNXBMFYSA-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)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-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 (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 126520512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).