benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate

C18H23N3O6 — CID 135802805

IUPACbenzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OCc1ccccc1)NC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H23N3O6/c1-12(2)10-14(19-17(24)26-11-13-6-4-3-5-7-13)20-18(25)27-21-15(22)8-9-16(21)23/h3-7,12,14H,8-11H2,1-2H3,(H,19,24)(H,20,25)/t14-/m0/s1
InChIKeyARFFDDDMHFTKKP-AWEZNQCLSA-N
MW377.40 g/mol
LogP2.08
Rot. Bonds7

About benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate

benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate (PubChem CID 135802805) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate
PubChem CID135802805
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Namebenzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OCc1ccccc1)NC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H23N3O6/c1-12(2)10-14(19-17(24)26-11-13-6-4-3-5-7-13)20-18(25)27-21-15(22)8-9-16(21)23/h3-7,12,14H,8-11H2,1-2H3,(H,19,24)(H,20,25)/t14-/m0/s1
InChIKeyARFFDDDMHFTKKP-AWEZNQCLSA-N
XLogP2.08
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate
CID 2775787
(2,5-dioxopyrrolidin-1-yl) [(2R)-2-(phenylmethoxycarbonylamino)butyl] carbonate
CID 88793876
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4196318
(2,5-dioxopyrrolidin-1-yl) (2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 154815014
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 86734647
benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate
CID 102160280
(2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 20603809
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate (CID 135802805) is benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate is CC(C)C[C@@H](NC(=O)OCc1ccccc1)NC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate?
The InChIKey is ARFFDDDMHFTKKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-12(2)10-14(19-17(24)26-11-13-6-4-3-5-7-13)20-18(25)27-21-15(22)8-9-16(21)23/h3-7,12,14H,8-11H2,1-2H3,(H,19,24)(H,20,25)/t14-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate?
benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate has a molecular weight of 377.40 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate is sourced from PubChem (CID 135802805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).