2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid

C12H22N2O5 — CID 61498748

IUPAC2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
SMILESCCOC(=O)C(C)NC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C12H22N2O5/c1-5-7(3)9(10(15)16)14-12(18)13-8(4)11(17)19-6-2/h7-9H,5-6H2,1-4H3,(H,15,16)(H2,13,14,18)
InChIKeyDSMRZQMCYANMBQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.74
Rot. Bonds7

About 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid

2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 61498748) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
PubChem CID61498748
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
SMILESCCOC(=O)C(C)NC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C12H22N2O5/c1-5-7(3)9(10(15)16)14-12(18)13-8(4)11(17)19-6-2/h7-9H,5-6H2,1-4H3,(H,15,16)(H2,13,14,18)
InChIKeyDSMRZQMCYANMBQ-UHFFFAOYSA-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

3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 61465815
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
2-[[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]methyl]butanoic acid
CID 65221246
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
(2R)-2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927781
3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479062
(2S)-3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479063
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid (CID 61498748) is 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid is CCOC(=O)C(C)NC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is DSMRZQMCYANMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-5-7(3)9(10(15)16)14-12(18)13-8(4)11(17)19-6-2/h7-9H,5-6H2,1-4H3,(H,15,16)(H2,13,14,18).
What are the key properties of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid?
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic 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 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61498748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).