(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid

C11H20N2O5 — CID 63307314

IUPAC(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(CC)NC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-4-7(5-2)12-11(17)13-8(10(15)16)6-9(14)18-3/h7-8H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyCLKCCUUIZQGNBE-QMMMGPOBSA-N
MW260.29 g/mol
LogP0.49
Rot. Bonds7

About (2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid

(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid (PubChem CID 63307314) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
PubChem CID63307314
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(CC)NC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-4-7(5-2)12-11(17)13-8(10(15)16)6-9(14)18-3/h7-8H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyCLKCCUUIZQGNBE-QMMMGPOBSA-N
XLogP0.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 63305245
(2R)-3-hydroxy-2-(pentan-3-ylcarbamoylamino)propanoic acid
CID 80750743
(2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63305211
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007
(2S)-2-(1-methoxybutan-2-ylcarbamoylamino)pentanoic acid
CID 107567087
(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid
CID 106191557
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
5-amino-5-oxo-2-(pentan-3-ylcarbamoylamino)pentanoic acid
CID 61188845
(2S)-4-methoxy-4-oxo-2-(piperidin-1-ylcarbamoylamino)butanoic acid
CID 83020386

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid (CID 63307314) is (2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid is CCC(CC)NC(=O)N[C@@H](CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid?
The InChIKey is CLKCCUUIZQGNBE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-4-7(5-2)12-11(17)13-8(10(15)16)6-9(14)18-3/h7-8H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid has a molecular weight of 260.29 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63307314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).