(2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid

C13H22N2O5 — CID 107827918

IUPAC(2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)NC(C)CC1CC1)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-8(7-9-3-4-9)14-13(19)15-10(12(17)18)5-6-11(16)20-2/h8-10H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8?,10-/m0/s1
InChIKeyQWQRRKJYFSHYTJ-HTLJXXAVSA-N
MW286.33 g/mol
LogP0.88
Rot. Bonds8

About (2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid

(2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 107827918) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID107827918
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)NC(C)CC1CC1)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-8(7-9-3-4-9)14-13(19)15-10(12(17)18)5-6-11(16)20-2/h8-10H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8?,10-/m0/s1
InChIKeyQWQRRKJYFSHYTJ-HTLJXXAVSA-N
XLogP0.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 63994565
(2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828696
(2S)-2-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824278
(2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid
CID 107829261
(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107829145
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005417
(2R)-2-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827078
(2R)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826825
(2S)-5-methoxy-5-oxo-2-(piperidin-4-ylcarbamoylamino)pentanoic acid
CID 107826517
(2R)-5-methoxy-5-oxo-2-(piperidin-4-ylcarbamoylamino)pentanoic acid
CID 107826516
(2S)-2-[(3,3-dimethylcyclopentyl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107829339
(2R)-5-methoxy-2-[(3-methylcyclobutyl)carbamoylamino]-5-oxopentanoic acid
CID 114005833

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid (CID 107827918) is (2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)NC(C)CC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is QWQRRKJYFSHYTJ-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-8(7-9-3-4-9)14-13(19)15-10(12(17)18)5-6-11(16)20-2/h8-10H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
(2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 286.33 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107827918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).