3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid

C11H21NO4 — CID 90859610

IUPAC3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid
SMILESCCCC(C)OC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H21NO4/c1-5-6-8(4)16-11(15)12-9(7(2)3)10(13)14/h7-9H,5-6H2,1-4H3,(H,12,15)(H,13,14)
InChIKeyKKGJGBNSAWERCO-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.01
Rot. Bonds6

About 3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid

3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid (PubChem CID 90859610) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid
PubChem CID90859610
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid
SMILESCCCC(C)OC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H21NO4/c1-5-6-8(4)16-11(15)12-9(7(2)3)10(13)14/h7-9H,5-6H2,1-4H3,(H,12,15)(H,13,14)
InChIKeyKKGJGBNSAWERCO-UHFFFAOYSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

pentan-2-yloxycarbonylcarbamic acid
CID 163661186
pentan-2-yl N-methylcarbamate
CID 87800864
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 62117292
(2R)-2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 79010118
3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
CID 113364264
(2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid
CID 169440059
(2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid
CID 54083771
(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid
CID 119092788
2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid
CID 155070287
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid (CID 90859610) is 3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid is CCCC(C)OC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid?
The InChIKey is KKGJGBNSAWERCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-5-6-8(4)16-11(15)12-9(7(2)3)10(13)14/h7-9H,5-6H2,1-4H3,(H,12,15)(H,13,14).
What are the key properties of 3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid?
3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid is sourced from PubChem (CID 90859610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).