(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C15H25BrN2O5 — CID 168503185

IUPAC(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)N1CC(CBr)CC1=O
InChIInChI=1S/C15H25BrN2O5/c1-15(2,3)23-14(22)17-6-4-5-11(13(20)21)18-9-10(8-16)7-12(18)19/h10-11H,4-9H2,1-3H3,(H,17,22)(H,20,21)/t10?,11-/m0/s1
InChIKeyQXHAPUNLWLRLDF-DTIOYNMSSA-N
MW393.28 g/mol
LogP1.99
Rot. Bonds7

About (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 168503185) has the molecular formula C15H25BrN2O5 and a molecular weight of 393.28 g/mol. Its IUPAC name is (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID168503185
Molecular FormulaC15H25BrN2O5
Molecular Weight393.28 g/mol
Exact Mass392.09
IUPAC Name(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)N1CC(CBr)CC1=O
InChIInChI=1S/C15H25BrN2O5/c1-15(2,3)23-14(22)17-6-4-5-11(13(20)21)18-9-10(8-16)7-12(18)19/h10-11H,4-9H2,1-3H3,(H,17,22)(H,20,21)/t10?,11-/m0/s1
InChIKeyQXHAPUNLWLRLDF-DTIOYNMSSA-N
XLogP1.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168655452
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168704256
(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168503167
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582
2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 122597834
(2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 167167125
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid
CID 122617021
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168503334
2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169324201
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
CID 168506628
tert-butyl N-[3-(4-amino-2-oxopyrrolidin-1-yl)propyl]carbamate
CID 168699074

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 168503185) is (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)N1CC(CBr)CC1=O.
What is the InChIKey of (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is QXHAPUNLWLRLDF-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H25BrN2O5/c1-15(2,3)23-14(22)17-6-4-5-11(13(20)21)18-9-10(8-16)7-12(18)19/h10-11H,4-9H2,1-3H3,(H,17,22)(H,20,21)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 393.28 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 168503185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).