tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C17H33N3O4 — CID 86589156

IUPACtert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H33N3O4/c1-10(2)9-18-15(22)13(11(3)4)20-14(21)12(5)19-16(23)24-17(6,7)8/h10-13H,9H2,1-8H3,(H,18,22)(H,19,23)(H,20,21)/t12-,13-/m0/s1
InChIKeyPFCZNQXLMYJEIC-STQMWFEESA-N
MW343.47 g/mol
LogP1.81
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 86589156) has the molecular formula C17H33N3O4 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID86589156
Molecular FormulaC17H33N3O4
Molecular Weight343.47 g/mol
Exact Mass343.25
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H33N3O4/c1-10(2)9-18-15(22)13(11(3)4)20-14(21)12(5)19-16(23)24-17(6,7)8/h10-13H,9H2,1-8H3,(H,18,22)(H,19,23)(H,20,21)/t12-,13-/m0/s1
InChIKeyPFCZNQXLMYJEIC-STQMWFEESA-N
XLogP1.81
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-methyl-1-(2-methylbutylamino)-1-oxobutan-2-yl]carbamate
CID 14850274
tert-butyl N-[1-oxo-1-(2,3,3-trimethylbutylamino)propan-2-yl]carbamate
CID 78966459
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoic acid
CID 143215541
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
tert-butyl N-[1-(2,2-difluoroethylamino)-1-oxopropan-2-yl]carbamate
CID 130290980
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
methyl N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate
CID 116657710
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
CID 541663
tert-butyl N-[1-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-1-oxopropan-2-yl]carbamate
CID 55654792
tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 54093703
ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
CID 172608163
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 86589156) is tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PFCZNQXLMYJEIC-STQMWFEESA-N. The full InChI is InChI=1S/C17H33N3O4/c1-10(2)9-18-15(22)13(11(3)4)20-14(21)12(5)19-16(23)24-17(6,7)8/h10-13H,9H2,1-8H3,(H,18,22)(H,19,23)(H,20,21)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 343.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86589156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).