3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid

C15H26N2O5 — CID 75018256

IUPAC3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid
SMILESCCC(COC(=O)C1CCCCC1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C15H26N2O5/c1-2-11(17-14(20)12(16)8-13(18)19)9-22-15(21)10-6-4-3-5-7-10/h10-12H,2-9,16H2,1H3,(H,17,20)(H,18,19)
InChIKeyGAEFWMZOHRFHFI-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.81
Rot. Bonds8

About 3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid

3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid (PubChem CID 75018256) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid
PubChem CID75018256
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid
SMILESCCC(COC(=O)C1CCCCC1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C15H26N2O5/c1-2-11(17-14(20)12(16)8-13(18)19)9-22-15(21)10-6-4-3-5-7-10/h10-12H,2-9,16H2,1H3,(H,17,20)(H,18,19)
InChIKeyGAEFWMZOHRFHFI-UHFFFAOYSA-N
XLogP0.81
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-[2-(cyclobutanecarbonyloxy)ethylamino]-4-oxobutanoic acid
CID 75018267
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166
3-amino-4-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
CID 107222531
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
CID 107222087
(3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid
CID 87235312
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
3-amino-4-(cyclobutylmethylamino)-4-oxobutanoic acid
CID 64895471
N-(1-aminobutan-2-yl)cyclooctanecarboxamide
CID 65020917
[(2S)-2-(cyclopentanecarbonylamino)-3-methoxy-3-oxopropyl] cyclopentanecarboxylate
CID 22213950
3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid
CID 75018262

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid (CID 75018256) is 3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid is CCC(COC(=O)C1CCCCC1)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is GAEFWMZOHRFHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-2-11(17-14(20)12(16)8-13(18)19)9-22-15(21)10-6-4-3-5-7-10/h10-12H,2-9,16H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid?
3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 314.38 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 75018256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).