(2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid

C18H22N2O7 — CID 70088370

IUPAC(2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOC1CC(=O)N(C(CCCNC(=O)OCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C18H22N2O7/c1-26-14-10-15(21)20(16(14)22)13(17(23)24)8-5-9-19-18(25)27-11-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,19,25)(H,23,24)
InChIKeySVQCMUPEBPIGGH-UHFFFAOYSA-N
MW378.38 g/mol
LogP0.92
Rot. Bonds9

About (2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 70088370) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID70088370
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name(2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOC1CC(=O)N(C(CCCNC(=O)OCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C18H22N2O7/c1-26-14-10-15(21)20(16(14)22)13(17(23)24)8-5-9-19-18(25)27-11-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,19,25)(H,23,24)
InChIKeySVQCMUPEBPIGGH-UHFFFAOYSA-N
XLogP0.92
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 175431597
2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid
CID 78046860
methyl (2S)-2-ethyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 58058033
tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate
CID 59616395
2-phenylmethoxy-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67292704
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl N-(6-methylheptyl)carbamate
CID 59918495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid (CID 70088370) is (2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid is COC1CC(=O)N(C(CCCNC(=O)OCc2ccccc2)C(=O)O)C1=O.
What is the InChIKey of (2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is SVQCMUPEBPIGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-26-14-10-15(21)20(16(14)22)13(17(23)24)8-5-9-19-18(25)27-11-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,19,25)(H,23,24).
What are the key properties of (2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 378.38 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxy-2,5-dioxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 70088370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).