4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid

C11H21N3O5 — CID 114227219

IUPAC4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid
SMILESCCOC(CNC(=O)NC(C)CC(N)=O)CC(=O)O
InChIInChI=1S/C11H21N3O5/c1-3-19-8(5-10(16)17)6-13-11(18)14-7(2)4-9(12)15/h7-8H,3-6H2,1-2H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyVLSPTPJTANUQBU-UHFFFAOYSA-N
MW275.31 g/mol
LogP-0.57
Rot. Bonds9

About 4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid

4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid (PubChem CID 114227219) has the molecular formula C11H21N3O5 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid.

Molecular Properties

Compound Name4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid
PubChem CID114227219
Molecular FormulaC11H21N3O5
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid
SMILESCCOC(CNC(=O)NC(C)CC(N)=O)CC(=O)O
InChIInChI=1S/C11H21N3O5/c1-3-19-8(5-10(16)17)6-13-11(18)14-7(2)4-9(12)15/h7-8H,3-6H2,1-2H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyVLSPTPJTANUQBU-UHFFFAOYSA-N
XLogP-0.57
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid
CID 114227211
4-(2-aminopentanoylamino)-3-ethoxybutanoic acid
CID 114227038
3-ethoxy-4-(2H-tetrazol-5-ylmethylcarbamoylamino)butanoic acid
CID 114227175
3-(2-methylbutylcarbamoylamino)butanoic acid
CID 62691851
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686
3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid
CID 114227057
4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid
CID 114226857
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 103158242
4-[[cyclopropyl(propyl)carbamoyl]amino]-3-ethoxybutanoic acid
CID 114227148
3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 114227172
3-(tert-butylcarbamoylamino)butanamide
CID 115695141

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid?
The IUPAC name of 4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid (CID 114227219) is 4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid.
What is the SMILES notation for 4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid?
The canonical SMILES for 4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid is CCOC(CNC(=O)NC(C)CC(N)=O)CC(=O)O.
What is the InChIKey of 4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid?
The InChIKey is VLSPTPJTANUQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O5/c1-3-19-8(5-10(16)17)6-13-11(18)14-7(2)4-9(12)15/h7-8H,3-6H2,1-2H3,(H2,12,15)(H,16,17)(H2,13,14,18).
What are the key properties of 4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid?
4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid has a molecular weight of 275.31 g/mol, XLogP of -0.57, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid is sourced from PubChem (CID 114227219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).