(2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C15H25NO5 — CID 18741213

IUPAC(2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCCC(C)C[C@@H](COCC1CC1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C15H25NO5/c1-3-9(2)6-11(8-20-7-10-4-5-10)16-14(17)12-13(21-12)15(18)19/h9-13H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t9?,11-,12-,13-/m0/s1
InChIKeyWLPSWIHRMJVWLL-IPAOXHAUSA-N
MW299.37 g/mol
LogP1.19
Rot. Bonds10

About (2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid

(2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 18741213) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID18741213
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name(2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCCC(C)C[C@@H](COCC1CC1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C15H25NO5/c1-3-9(2)6-11(8-20-7-10-4-5-10)16-14(17)12-13(21-12)15(18)19/h9-13H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t9?,11-,12-,13-/m0/s1
InChIKeyWLPSWIHRMJVWLL-IPAOXHAUSA-N
XLogP1.19
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid (CID 18741213) is (2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid is CCC(C)C[C@@H](COCC1CC1)NC(=O)[C@H]1O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is WLPSWIHRMJVWLL-IPAOXHAUSA-N. The full InChI is InChI=1S/C15H25NO5/c1-3-9(2)6-11(8-20-7-10-4-5-10)16-14(17)12-13(21-12)15(18)19/h9-13H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t9?,11-,12-,13-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
(2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 1.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 18741213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).