(2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C18H24N2O6 — CID 167167125

IUPAC(2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C18H24N2O6/c1-18(2,3)26-17(25)19-10-6-9-13(16(23)24)20-14(21)11-7-4-5-8-12(11)15(20)22/h4-5,7-8,13-14,21H,6,9-10H2,1-3H3,(H,19,25)(H,23,24)/t13-,14?/m0/s1
InChIKeyQINSZVICCBHDPI-LSLKUGRBSA-N
MW364.40 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 167167125) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID167167125
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C18H24N2O6/c1-18(2,3)26-17(25)19-10-6-9-13(16(23)24)20-14(21)11-7-4-5-8-12(11)15(20)22/h4-5,7-8,13-14,21H,6,9-10H2,1-3H3,(H,19,25)(H,23,24)/t13-,14?/m0/s1
InChIKeyQINSZVICCBHDPI-LSLKUGRBSA-N
XLogP1.89
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate
CID 167167073
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 175431597
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91977094
tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
CID 102287885
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87700468
(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168503185
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
CID 56845307
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168704256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 167167125) is (2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1O.
What is the InChIKey of (2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is QINSZVICCBHDPI-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-18(2,3)26-17(25)19-10-6-9-13(16(23)24)20-14(21)11-7-4-5-8-12(11)15(20)22/h4-5,7-8,13-14,21H,6,9-10H2,1-3H3,(H,19,25)(H,23,24)/t13-,14?/m0/s1.
What are the key properties of (2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 364.40 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 167167125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).