(2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid

C12H20N2O6 — CID 102865708

IUPAC(2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(CCO)C1CCC1)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-20-10(16)7-9(11(17)18)13-12(19)14(5-6-15)8-3-2-4-8/h8-9,15H,2-7H2,1H3,(H,13,19)(H,17,18)/t9-/m0/s1
InChIKeySQYFRPCBKNWDQR-VIFPVBQESA-N
MW288.30 g/mol
LogP-0.44
Rot. Bonds7

About (2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 102865708) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID102865708
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name(2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(CCO)C1CCC1)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-20-10(16)7-9(11(17)18)13-12(19)14(5-6-15)8-3-2-4-8/h8-9,15H,2-7H2,1H3,(H,13,19)(H,17,18)/t9-/m0/s1
InChIKeySQYFRPCBKNWDQR-VIFPVBQESA-N
XLogP-0.44
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305201
(2R)-4-amino-2-[[cyclohexyl(2-hydroxyethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107827056
2-[[cyclohexyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 54998545
(2R)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107841430
2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]butanoic acid
CID 102865173
(2S)-2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107829419
(2S)-2-[[butyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305116
4-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-3-methoxybutanoic acid
CID 103160140
(2R)-2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]pentanoic acid
CID 107567792
3-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 102865494
(2R)-2-[[cyclopropyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107839207
(2R)-2-[[cyclopropyl(propyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107826087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid (CID 102865708) is (2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)N(CCO)C1CCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is SQYFRPCBKNWDQR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O6/c1-20-10(16)7-9(11(17)18)13-12(19)14(5-6-15)8-3-2-4-8/h8-9,15H,2-7H2,1H3,(H,13,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 288.30 g/mol, XLogP of -0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 102865708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).