[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid

C16H23BrN3O5P — CID 90399839

IUPAC[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)CN1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2)CC1C
InChIInChI=1S/C16H23BrN3O5P/c1-10(2)25-26(23,24)9-20-11(3)8-14(15(20)21)19-16(22)18-13-6-4-12(17)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H,23,24)(H2,18,19,22)/t11?,14-/m0/s1
InChIKeyFVEVZHJLJPMZMV-IAXJKZSUSA-N
MW448.25 g/mol
LogP3.13
Rot. Bonds6

About [(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid

[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid (PubChem CID 90399839) has the molecular formula C16H23BrN3O5P and a molecular weight of 448.25 g/mol. Its IUPAC name is [(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid
PubChem CID90399839
Molecular FormulaC16H23BrN3O5P
Molecular Weight448.25 g/mol
Exact Mass447.06
IUPAC Name[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)CN1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2)CC1C
InChIInChI=1S/C16H23BrN3O5P/c1-10(2)25-26(23,24)9-20-11(3)8-14(15(20)21)19-16(22)18-13-6-4-12(17)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H,23,24)(H2,18,19,22)/t11?,14-/m0/s1
InChIKeyFVEVZHJLJPMZMV-IAXJKZSUSA-N
XLogP3.13
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.25
LogP ≤ 53.13
H-Bond Donors ≤ 53
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 [(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid?
The IUPAC name of [(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid (CID 90399839) is [(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid.
What is the SMILES notation for [(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid?
The canonical SMILES for [(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid is CC(C)OP(=O)(O)CN1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2)CC1C.
What is the InChIKey of [(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid?
The InChIKey is FVEVZHJLJPMZMV-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H23BrN3O5P/c1-10(2)25-26(23,24)9-20-11(3)8-14(15(20)21)19-16(22)18-13-6-4-12(17)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H,23,24)(H2,18,19,22)/t11?,14-/m0/s1.
What are the key properties of [(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid?
[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid has a molecular weight of 448.25 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]methyl-propan-2-yloxyphosphinic acid is sourced from PubChem (CID 90399839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).