2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid

C11H17N3O5 — CID 54988828

IUPAC2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
SMILESCCN(CC(C)C#N)C(=O)NC(=O)COCC(=O)O
InChIInChI=1S/C11H17N3O5/c1-3-14(5-8(2)4-12)11(18)13-9(15)6-19-7-10(16)17/h8H,3,5-7H2,1-2H3,(H,16,17)(H,13,15,18)
InChIKeyNKCGNGFGFVAHBD-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.19
Rot. Bonds7

About 2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid

2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid (PubChem CID 54988828) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
PubChem CID54988828
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
SMILESCCN(CC(C)C#N)C(=O)NC(=O)COCC(=O)O
InChIInChI=1S/C11H17N3O5/c1-3-14(5-8(2)4-12)11(18)13-9(15)6-19-7-10(16)17/h8H,3,5-7H2,1-2H3,(H,16,17)(H,13,15,18)
InChIKeyNKCGNGFGFVAHBD-UHFFFAOYSA-N
XLogP-0.19
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[ethyl(2-ethylbutyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
CID 61437723
2-[2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
CID 55008818
3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea
CID 55028671
(2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54988733
2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54988435
2-[2-(dibutylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 61329439
2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
CID 61328470
(2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid
CID 107839191
2-[1-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclopentyl]acetic acid
CID 64702253
2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid
CID 115431021
N-(2-cyanopropyl)-N-ethyl-2-(methylamino)acetamide
CID 60962782
2-[2-[bis(prop-2-enyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61328855

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid (CID 54988828) is 2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid is CCN(CC(C)C#N)C(=O)NC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is NKCGNGFGFVAHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-3-14(5-8(2)4-12)11(18)13-9(15)6-19-7-10(16)17/h8H,3,5-7H2,1-2H3,(H,16,17)(H,13,15,18).
What are the key properties of 2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 271.27 g/mol, XLogP of -0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 54988828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).