(3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid

C13H21NO4 — CID 124684943

IUPAC(3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid
SMILESCOC[C@](C)(CC(=O)O)NC(=O)[C@@H]1C[C@@H]1C1CC1
InChIInChI=1S/C13H21NO4/c1-13(7-18-2,6-11(15)16)14-12(17)10-5-9(10)8-3-4-8/h8-10H,3-7H2,1-2H3,(H,14,17)(H,15,16)/t9-,10-,13+/m1/s1
InChIKeyWCLOBZYVHGCCSR-BREBYQMCSA-N
MW255.31 g/mol
LogP1.03
Rot. Bonds7

About (3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid

(3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid (PubChem CID 124684943) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid
PubChem CID124684943
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid
SMILESCOC[C@](C)(CC(=O)O)NC(=O)[C@@H]1C[C@@H]1C1CC1
InChIInChI=1S/C13H21NO4/c1-13(7-18-2,6-11(15)16)14-12(17)10-5-9(10)8-3-4-8/h8-10H,3-7H2,1-2H3,(H,14,17)(H,15,16)/t9-,10-,13+/m1/s1
InChIKeyWCLOBZYVHGCCSR-BREBYQMCSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid?
The IUPAC name of (3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid (CID 124684943) is (3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for (3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid is COC[C@](C)(CC(=O)O)NC(=O)[C@@H]1C[C@@H]1C1CC1.
What is the InChIKey of (3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid?
The InChIKey is WCLOBZYVHGCCSR-BREBYQMCSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(7-18-2,6-11(15)16)14-12(17)10-5-9(10)8-3-4-8/h8-10H,3-7H2,1-2H3,(H,14,17)(H,15,16)/t9-,10-,13+/m1/s1.
What are the key properties of (3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid?
(3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R,2R)-2-cyclopropylcyclopropanecarbonyl]amino]-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 124684943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).