(2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid

C12H19NO4 — CID 95539140

IUPAC(2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C(=O)[C@@H]1CCCO1)C1CC1)C(=O)O
InChIInChI=1S/C12H19NO4/c1-8(12(15)16)7-13(9-4-5-9)11(14)10-3-2-6-17-10/h8-10H,2-7H2,1H3,(H,15,16)/t8-,10-/m0/s1
InChIKeyAWJCGNMEXYVJPD-WPRPVWTQSA-N
MW241.29 g/mol
LogP0.88
Rot. Bonds5

About (2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid

(2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 95539140) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID95539140
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C(=O)[C@@H]1CCCO1)C1CC1)C(=O)O
InChIInChI=1S/C12H19NO4/c1-8(12(15)16)7-13(9-4-5-9)11(14)10-3-2-6-17-10/h8-10H,2-7H2,1H3,(H,15,16)/t8-,10-/m0/s1
InChIKeyAWJCGNMEXYVJPD-WPRPVWTQSA-N
XLogP0.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[(2R)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid
CID 104855658
N-(2-bromoethyl)-N-cyclopropyloxolane-2-carboxamide
CID 80678303
3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid
CID 82321467
3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid
CID 82324305
(2R)-3-[cyclopropyl-[(3R)-oxolane-3-carbonyl]amino]-2-methylpropanoic acid
CID 124694297
N-(2-hydroxypropyl)-N-methyloxolane-2-carboxamide
CID 62335321
N-(2-aminoethyl)-N-cyclopentyloxolane-2-carboxamide
CID 63754436
(2R)-N-cyclobutyl-N-(3-hydroxypropyl)oxolane-2-carboxamide
CID 102866742
3-[cyclopropyl(2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 82323712
2-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]propanoic acid
CID 104855649
2-methyl-3-(oxolane-2-carbonylamino)propanoic acid
CID 53211445
3-[cyclopropyl(thiane-4-carbonyl)amino]-2-methylpropanoic acid
CID 120535285

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid (CID 95539140) is (2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid is C[C@@H](CN(C(=O)[C@@H]1CCCO1)C1CC1)C(=O)O.
What is the InChIKey of (2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is AWJCGNMEXYVJPD-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(12(15)16)7-13(9-4-5-9)11(14)10-3-2-6-17-10/h8-10H,2-7H2,1H3,(H,15,16)/t8-,10-/m0/s1.
What are the key properties of (2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid?
(2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 95539140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).