[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid

C17H27BrN3O5P — CID 123948358

IUPAC[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(Br)cc1)C(=O)NCP(=O)(O)OC(C)C
InChIInChI=1S/C17H27BrN3O5P/c1-11(2)9-15(16(22)19-10-27(24,25)26-12(3)4)21-17(23)20-14-7-5-13(18)6-8-14/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,22)(H,24,25)(H2,20,21,23)
InChIKeyPEHBGUYWYZGJBH-UHFFFAOYSA-N
MW464.30 g/mol
LogP3.67
Rot. Bonds9

About [[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid

[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid (PubChem CID 123948358) has the molecular formula C17H27BrN3O5P and a molecular weight of 464.30 g/mol. Its IUPAC name is [[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid
PubChem CID123948358
Molecular FormulaC17H27BrN3O5P
Molecular Weight464.30 g/mol
Exact Mass463.09
IUPAC Name[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(Br)cc1)C(=O)NCP(=O)(O)OC(C)C
InChIInChI=1S/C17H27BrN3O5P/c1-11(2)9-15(16(22)19-10-27(24,25)26-12(3)4)21-17(23)20-14-7-5-13(18)6-8-14/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,22)(H,24,25)(H2,20,21,23)
InChIKeyPEHBGUYWYZGJBH-UHFFFAOYSA-N
XLogP3.67
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid?
The IUPAC name of [[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid (CID 123948358) is [[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid.
What is the SMILES notation for [[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid?
The canonical SMILES for [[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid is CC(C)CC(NC(=O)Nc1ccc(Br)cc1)C(=O)NCP(=O)(O)OC(C)C.
What is the InChIKey of [[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid?
The InChIKey is PEHBGUYWYZGJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN3O5P/c1-11(2)9-15(16(22)19-10-27(24,25)26-12(3)4)21-17(23)20-14-7-5-13(18)6-8-14/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,22)(H,24,25)(H2,20,21,23).
What are the key properties of [[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid?
[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid has a molecular weight of 464.30 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid is sourced from PubChem (CID 123948358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).