(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid

C12H22N2O5 — CID 63305245

IUPAC(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid
SMILESCCC(C)C(C)NC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-5-7(2)8(3)13-12(18)14-9(11(16)17)6-10(15)19-4/h7-9H,5-6H2,1-4H3,(H,16,17)(H2,13,14,18)/t7?,8?,9-/m0/s1
InChIKeyHADXKFWSPNVHSF-HACHORDNSA-N
MW274.32 g/mol
LogP0.74
Rot. Bonds7

About (2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid

(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 63305245) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid
PubChem CID63305245
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid
SMILESCCC(C)C(C)NC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-5-7(2)8(3)13-12(18)14-9(11(16)17)6-10(15)19-4/h7-9H,5-6H2,1-4H3,(H,16,17)(H2,13,14,18)/t7?,8?,9-/m0/s1
InChIKeyHADXKFWSPNVHSF-HACHORDNSA-N
XLogP0.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
(2R)-4-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 78976356
(2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63305211
(2S)-5-amino-2-(3-methylpentan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61465945
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
1-(3-methylpentan-2-yl)-3-propan-2-ylurea
CID 115591147
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
(2S)-2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307482
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
(2S)-2-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 114283978
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid (CID 63305245) is (2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid is CCC(C)C(C)NC(=O)N[C@@H](CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is HADXKFWSPNVHSF-HACHORDNSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-5-7(2)8(3)13-12(18)14-9(11(16)17)6-10(15)19-4/h7-9H,5-6H2,1-4H3,(H,16,17)(H2,13,14,18)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid?
(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 63305245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).