3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid

C12H21NO4 — CID 95538874

IUPAC3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)[C@@H]1CCCO1
InChIInChI=1S/C12H21NO4/c1-9(2)8-13(6-5-11(14)15)12(16)10-4-3-7-17-10/h9-10H,3-8H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyBIZATSNTIGHFBZ-JTQLQIEISA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds6

About 3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid

3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid (PubChem CID 95538874) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
PubChem CID95538874
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)[C@@H]1CCCO1
InChIInChI=1S/C12H21NO4/c1-9(2)8-13(6-5-11(14)15)12(16)10-4-3-7-17-10/h9-10H,3-8H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyBIZATSNTIGHFBZ-JTQLQIEISA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-N-(2-methylpropyl)oxolane-2-carboxamide
CID 60654495
3-[ethyl(oxane-2-carbonyl)amino]propanoic acid
CID 62213143
3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 93398627
3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid
CID 82324305
2-[carboxymethyl-[(2R)-oxolane-2-carbonyl]amino]acetic acid
CID 104855690
3-[ethyl-[(2R)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid
CID 104855658
4-[methyl-[(2R)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855520
methyl 3-[ethyl(oxolane-2-carbonyl)amino]propanoate
CID 61009322
3-[ethyl(oxolane-2-carbonyl)amino]butanoic acid
CID 62821547
N,N-dibutyloxolane-2-carboxamide
CID 3414196
N-(2-hydroxypropyl)-N-methyloxolane-2-carboxamide
CID 62335321
(2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid
CID 95539140

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid (CID 95538874) is 3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)[C@@H]1CCCO1.
What is the InChIKey of 3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
The InChIKey is BIZATSNTIGHFBZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO4/c1-9(2)8-13(6-5-11(14)15)12(16)10-4-3-7-17-10/h9-10H,3-8H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of 3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 95538874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).