2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid

C18H18BrN3O4 — CID 71526462

IUPAC2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O4/c19-13-6-8-14(9-7-13)21-18(26)22-15(17(25)20-11-16(23)24)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,20,25)(H,23,24)(H2,21,22,26)/t15-/m0/s1
InChIKeyVKACGCIFXOGMSV-HNNXBMFYSA-N
MW420.26 g/mol
LogP2.38
Rot. Bonds7

About 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 71526462) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID71526462
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O4/c19-13-6-8-14(9-7-13)21-18(26)22-15(17(25)20-11-16(23)24)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,20,25)(H,23,24)(H2,21,22,26)/t15-/m0/s1
InChIKeyVKACGCIFXOGMSV-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 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid (CID 71526462) is 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is VKACGCIFXOGMSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c19-13-6-8-14(9-7-13)21-18(26)22-15(17(25)20-11-16(23)24)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,20,25)(H,23,24)(H2,21,22,26)/t15-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid?
2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic 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-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 71526462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).