2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid

C12H22N2O5 — CID 61465594

IUPAC2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
SMILESCCCCCC(C)NC(=O)NC(=O)COCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-4-5-6-9(2)13-12(18)14-10(15)7-19-8-11(16)17/h9H,3-8H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyAASSCJUWKGPIOB-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.88
Rot. Bonds9

About 2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid

2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid (PubChem CID 61465594) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
PubChem CID61465594
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
SMILESCCCCCC(C)NC(=O)NC(=O)COCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-4-5-6-9(2)13-12(18)14-10(15)7-19-8-11(16)17/h9H,3-8H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyAASSCJUWKGPIOB-UHFFFAOYSA-N
XLogP0.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(octan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 61478499
2-[2-(6-methylheptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 61470498
2-[2-oxo-2-(pentan-3-ylcarbamoylamino)ethoxy]acetic acid
CID 61328669
2-[2-(4-methylsulfanylbutan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 113477618
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
2-[2-oxo-2-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)ethoxy]acetic acid
CID 61460963
1-heptan-2-yl-3-propan-2-ylurea
CID 71899821
2-[2-(hex-5-yn-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 113477621
N-dodecan-2-ylpropanamide
CID 174988669
2-[2-(dibutylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 61329439
1-ethyl-3-[(2S)-octan-2-yl]urea
CID 94866604
1-ethyl-3-octan-2-ylurea
CID 56827686

Frequently Asked Questions

What is the IUPAC name of 2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid (CID 61465594) is 2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid is CCCCCC(C)NC(=O)NC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid?
The InChIKey is AASSCJUWKGPIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-3-4-5-6-9(2)13-12(18)14-10(15)7-19-8-11(16)17/h9H,3-8H2,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid?
2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(heptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61465594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).