3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid

C12H22N2O5 — CID 55005606

IUPAC3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid
SMILESCCOC(=O)CN(C(=O)NC(C)CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5/c1-5-19-11(17)7-14(8(2)3)12(18)13-9(4)6-10(15)16/h8-9H,5-7H2,1-4H3,(H,13,18)(H,15,16)
InChIKeyGSRAAEKIGUUCLW-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.83
Rot. Bonds7

About 3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid

3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid (PubChem CID 55005606) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid
PubChem CID55005606
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid
SMILESCCOC(=O)CN(C(=O)NC(C)CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5/c1-5-19-11(17)7-14(8(2)3)12(18)13-9(4)6-10(15)16/h8-9H,5-7H2,1-4H3,(H,13,18)(H,15,16)
InChIKeyGSRAAEKIGUUCLW-UHFFFAOYSA-N
XLogP0.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]pentanoic acid
CID 107566625
(2S)-2-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]hexanoic acid
CID 107145838
2-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methoxybutanoic acid
CID 62475240
2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-oxoethoxy]acetic acid
CID 61327891
2-[1-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]cyclobutyl]acetic acid
CID 79842467
3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid
CID 114897747
ethyl 2-[(2-fluoroacetyl)-propan-2-ylamino]acetate
CID 170383647
cis-(1R,3S)-3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319555
ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate
CID 61021307
ethyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]-propan-2-ylamino]acetate
CID 61022550
3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
CID 61498801
ethyl 2-[(3-amino-2-methylpropanoyl)-propan-2-ylamino]acetate
CID 62670368

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid?
The IUPAC name of 3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid (CID 55005606) is 3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid is CCOC(=O)CN(C(=O)NC(C)CC(=O)O)C(C)C.
What is the InChIKey of 3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid?
The InChIKey is GSRAAEKIGUUCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-5-19-11(17)7-14(8(2)3)12(18)13-9(4)6-10(15)16/h8-9H,5-7H2,1-4H3,(H,13,18)(H,15,16).
What are the key properties of 3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid?
3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 55005606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).