1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid

C13H23N3O4 — CID 43360628

IUPAC1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)C(C)NC(N)=O)(C(=O)O)CC1
InChIInChI=1S/C13H23N3O4/c1-3-9-4-6-13(7-5-9,11(18)19)16-10(17)8(2)15-12(14)20/h8-9H,3-7H2,1-2H3,(H,16,17)(H,18,19)(H3,14,15,20)
InChIKeyZGZFAQVMMKUGKG-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.58
Rot. Bonds5

About 1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid

1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 43360628) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID43360628
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)C(C)NC(N)=O)(C(=O)O)CC1
InChIInChI=1S/C13H23N3O4/c1-3-9-4-6-13(7-5-9,11(18)19)16-10(17)8(2)15-12(14)20/h8-9H,3-7H2,1-2H3,(H,16,17)(H,18,19)(H3,14,15,20)
InChIKeyZGZFAQVMMKUGKG-UHFFFAOYSA-N
XLogP0.58
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25159540
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25159662
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25160334
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25160458
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 59187337
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 59187346
(2s)-6-Azanyl-2-[[(2r)-3-Cyclohexyl-1-(3-Methylbutylamino)-1-Oxidanylidene-Propan-2-Yl]carbamoylamino]hexanoic Acid
CID 91799224
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
1-{[(Propan-2-yl)carbamoyl]amino}cyclohexane-1-carboxylic acid
CID 16789773
2-Acetamido-2-cyclohexylacetic acid
CID 9794212
3-Cyclohexyl-2-acetamidopropanoic acid
CID 10965857
(2S)-3-cyclohexyl-2-acetamidopropanoic acid
CID 54153509

Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid (CID 43360628) is 1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)C(C)NC(N)=O)(C(=O)O)CC1.
What is the InChIKey of 1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is ZGZFAQVMMKUGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-3-9-4-6-13(7-5-9,11(18)19)16-10(17)8(2)15-12(14)20/h8-9H,3-7H2,1-2H3,(H,16,17)(H,18,19)(H3,14,15,20).
What are the key properties of 1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid?
1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carbamoylamino)propanoylamino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43360628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).