(2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid

C11H18N2O5 — CID 104860995

IUPAC(2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCC1CC1C)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-6-3-7(6)5-12-11(17)13-8(10(15)16)4-9(14)18-2/h6-8H,3-5H2,1-2H3,(H,15,16)(H2,12,13,17)/t6?,7?,8-/m0/s1
InChIKeySFWYIWSOJMXZBD-RRQHEKLDSA-N
MW258.27 g/mol
LogP-0.04
Rot. Bonds6

About (2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 104860995) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID104860995
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCC1CC1C)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-6-3-7(6)5-12-11(17)13-8(10(15)16)4-9(14)18-2/h6-8H,3-5H2,1-2H3,(H,15,16)(H2,12,13,17)/t6?,7?,8-/m0/s1
InChIKeySFWYIWSOJMXZBD-RRQHEKLDSA-N
XLogP-0.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylcyclopropyl)methylcarbamoylamino]pentanoic acid
CID 103995941
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
(2R)-5-methoxy-2-[(2-methylcyclopentyl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107829563
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007
(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid
CID 106191557
(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
CID 55205376
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
3-hydroxy-2-[(2-methylcyclohexyl)methylcarbamoylamino]propanoic acid
CID 55011890
(2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid
CID 104939771
(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494173
(2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid
CID 79384306

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 104860995) is (2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)NCC1CC1C)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is SFWYIWSOJMXZBD-RRQHEKLDSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-6-3-7(6)5-12-11(17)13-8(10(15)16)4-9(14)18-2/h6-8H,3-5H2,1-2H3,(H,15,16)(H2,12,13,17)/t6?,7?,8-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 258.27 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 104860995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).