2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid

C16H19BrN4O3 — CID 118535058

IUPAC2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Br)cc1)c1nccn1CC(=O)O
InChIInChI=1S/C16H19BrN4O3/c1-10(2)14(15-18-7-8-21(15)9-13(22)23)20-16(24)19-12-5-3-11(17)4-6-12/h3-8,10,14H,9H2,1-2H3,(H,22,23)(H2,19,20,24)/t14-/m0/s1
InChIKeyWYCNJCPNYLBHTB-AWEZNQCLSA-N
MW395.26 g/mol
LogP3.25
Rot. Bonds6

About 2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid

2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid (PubChem CID 118535058) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is 2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid
PubChem CID118535058
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Name2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Br)cc1)c1nccn1CC(=O)O
InChIInChI=1S/C16H19BrN4O3/c1-10(2)14(15-18-7-8-21(15)9-13(22)23)20-16(24)19-12-5-3-11(17)4-6-12/h3-8,10,14H,9H2,1-2H3,(H,22,23)(H2,19,20,24)/t14-/m0/s1
InChIKeyWYCNJCPNYLBHTB-AWEZNQCLSA-N
XLogP3.25
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid (CID 118535058) is 2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid is CC(C)[C@H](NC(=O)Nc1ccc(Br)cc1)c1nccn1CC(=O)O.
What is the InChIKey of 2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid?
The InChIKey is WYCNJCPNYLBHTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c1-10(2)14(15-18-7-8-21(15)9-13(22)23)20-16(24)19-12-5-3-11(17)4-6-12/h3-8,10,14H,9H2,1-2H3,(H,22,23)(H2,19,20,24)/t14-/m0/s1.
What are the key properties of 2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid?
2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid has a molecular weight of 395.26 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 118535058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).