tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate

C17H31N3O5 — CID 121280859

IUPACtert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C17H31N3O5/c1-10(2)12(20-16(24)25-17(3,4)5)13(21)15(23)19-11-8-6-7-9-18-14(11)22/h10-13,21H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,24)/t11-,12-,13-/m0/s1
InChIKeyAETKZVUFRKTASY-AVGNSLFASA-N
MW357.45 g/mol
LogP0.68
Rot. Bonds5

About tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate

tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate (PubChem CID 121280859) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate
PubChem CID121280859
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Nametert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C17H31N3O5/c1-10(2)12(20-16(24)25-17(3,4)5)13(21)15(23)19-11-8-6-7-9-18-14(11)22/h10-13,21H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,24)/t11-,12-,13-/m0/s1
InChIKeyAETKZVUFRKTASY-AVGNSLFASA-N
XLogP0.68
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
CID 10774403
N-[1-[[2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamoyl]cyclohexyl]pyrrolidine-1-carboxamide
CID 134562088
(2S)-2-hydroxy-N-(2-oxopiperidin-3-yl)propanamide
CID 130978731
tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate
CID 91546648
tert-butyl N-[(1R,2R)-1-cyclohexyl-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 102037529
tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate
CID 102263285
(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide
CID 58765109
2-(aminomethyl)-4,4-dimethyl-N-(2-oxoazepan-3-yl)pentanamide
CID 107471324
3-amino-2-hydroxy-N-[(3R)-2-oxoazepan-3-yl]propanamide
CID 134570387
tert-butyl N-[(3R)-2-oxo-6-propan-2-ylazepan-3-yl]carbamate
CID 23657246
2-methyl-3-oxo-3-[(2-oxopiperidin-3-yl)amino]propanoic acid
CID 114897426
2-(methylamino)-N-(2-oxopiperidin-3-yl)propanamide
CID 62637894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate (CID 121280859) is tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate?
The InChIKey is AETKZVUFRKTASY-AVGNSLFASA-N. The full InChI is InChI=1S/C17H31N3O5/c1-10(2)12(20-16(24)25-17(3,4)5)13(21)15(23)19-11-8-6-7-9-18-14(11)22/h10-13,21H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,24)/t11-,12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate?
tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate has a molecular weight of 357.45 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate is sourced from PubChem (CID 121280859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).