methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate

C14H28N2O3 — CID 58185225

IUPACmethyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C14H28N2O3/c1-8-11(9(2)3)16(6)13(17)12(10(4)5)15-14(18)19-7/h9-12H,8H2,1-7H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyKPYFEHYTFOAELM-RYUDHWBXSA-N
MW272.39 g/mol
LogP2.26
Rot. Bonds6

About methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 58185225) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID58185225
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Namemethyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C14H28N2O3/c1-8-11(9(2)3)16(6)13(17)12(10(4)5)15-14(18)19-7/h9-12H,8H2,1-7H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyKPYFEHYTFOAELM-RYUDHWBXSA-N
XLogP2.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate (CID 58185225) is methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate is CC[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is KPYFEHYTFOAELM-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-8-11(9(2)3)16(6)13(17)12(10(4)5)15-14(18)19-7/h9-12H,8H2,1-7H3,(H,15,18)/t11-,12-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 272.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).