tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate

C12H25N3O3 — CID 102730720

IUPACtert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate
SMILESCC(C)CNC(CNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C12H25N3O3/c1-8(2)6-14-9(10(13)16)7-15-11(17)18-12(3,4)5/h8-9,14H,6-7H2,1-5H3,(H2,13,16)(H,15,17)
InChIKeyQXSDVCYCQJKAFT-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.61
Rot. Bonds6

About tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate

tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate (PubChem CID 102730720) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate
PubChem CID102730720
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Nametert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate
SMILESCC(C)CNC(CNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C12H25N3O3/c1-8(2)6-14-9(10(13)16)7-15-11(17)18-12(3,4)5/h8-9,14H,6-7H2,1-5H3,(H2,13,16)(H,15,17)
InChIKeyQXSDVCYCQJKAFT-UHFFFAOYSA-N
XLogP0.61
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
tert-butyl N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]carbamate
CID 62667302
tert-butyl N-[(3R)-3-(2-methylpropylamino)butyl]carbamate
CID 90685255
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
tert-butyl N-(2-amino-3-methylbutyl)carbamate
CID 71437538
tert-butyl N-[2-(propan-2-ylamino)propyl]carbamate
CID 103386965
tert-butyl 2-(2-methylpropylamino)pentanoate
CID 75458085
tert-butyl N-[4-amino-3-(ethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate
CID 107443031
tert-butyl 2-(2-methylpropylamino)propanoate
CID 64688335
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate (CID 102730720) is tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate is CC(C)CNC(CNC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate?
The InChIKey is QXSDVCYCQJKAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-8(2)6-14-9(10(13)16)7-15-11(17)18-12(3,4)5/h8-9,14H,6-7H2,1-5H3,(H2,13,16)(H,15,17).
What are the key properties of tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate?
tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 102730720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).