2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate

C17H33N3O5 — CID 144603371

IUPAC2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate
SMILESCN[C@@H](CC(=O)OCC(C)C)C(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O5/c1-12(2)11-24-14(21)10-13(18-6)15(22)19-8-9-20(7)16(23)25-17(3,4)5/h12-13,18H,8-11H2,1-7H3,(H,19,22)/t13-/m0/s1
InChIKeyPCXWTIJYGXLKIB-ZDUSSCGKSA-N
MW359.47 g/mol
LogP1.15
Rot. Bonds9

About 2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate

2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate (PubChem CID 144603371) has the molecular formula C17H33N3O5 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate
PubChem CID144603371
Molecular FormulaC17H33N3O5
Molecular Weight359.47 g/mol
Exact Mass359.24
IUPAC Name2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate
SMILESCN[C@@H](CC(=O)OCC(C)C)C(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O5/c1-12(2)11-24-14(21)10-13(18-6)15(22)19-8-9-20(7)16(23)25-17(3,4)5/h12-13,18H,8-11H2,1-7H3,(H,19,22)/t13-/m0/s1
InChIKeyPCXWTIJYGXLKIB-ZDUSSCGKSA-N
XLogP1.15
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111179663
tert-butyl N-methyl-N-[2-(methylaminocarbamoylamino)ethyl]carbamate
CID 142912677
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
tert-butyl N-methyl-N-[2-(5-methylhexan-2-ylamino)ethyl]carbamate
CID 103780595
tert-butyl N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 110978486
tert-butyl N-[2-(butan-2-ylamino)ethyl]-N-methylcarbamate
CID 115716335
tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
CID 146381764
4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 86615121
tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111691913
tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
CID 163221568
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate
CID 86935295

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate?
The IUPAC name of 2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate (CID 144603371) is 2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate?
The canonical SMILES for 2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate is CN[C@@H](CC(=O)OCC(C)C)C(=O)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate?
The InChIKey is PCXWTIJYGXLKIB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H33N3O5/c1-12(2)11-24-14(21)10-13(18-6)15(22)19-8-9-20(7)16(23)25-17(3,4)5/h12-13,18H,8-11H2,1-7H3,(H,19,22)/t13-/m0/s1.
What are the key properties of 2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate?
2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate has a molecular weight of 359.47 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 144603371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).