2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid

C15H26N2O3 — CID 102629017

IUPAC2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C1CCC(N)C(C)C1(C)C
InChIInChI=1S/C15H26N2O3/c1-5-8-17(9-13(18)19)14(20)11-6-7-12(16)10(2)15(11,3)4/h5,10-12H,1,6-9,16H2,2-4H3,(H,18,19)
InChIKeyGWULEUDERZQHSP-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.49
Rot. Bonds5

About 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid

2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid (PubChem CID 102629017) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid
PubChem CID102629017
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C1CCC(N)C(C)C1(C)C
InChIInChI=1S/C15H26N2O3/c1-5-8-17(9-13(18)19)14(20)11-6-7-12(16)10(2)15(11,3)4/h5,10-12H,1,6-9,16H2,2-4H3,(H,18,19)
InChIKeyGWULEUDERZQHSP-UHFFFAOYSA-N
XLogP1.49
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-propylamino]acetate
CID 102628522
4-amino-N-ethyl-N,2,2,3-tetramethylcyclohexane-1-carboxamide
CID 102628336
4-amino-2,2,3-trimethyl-N-pent-4-en-2-ylcyclohexane-1-carboxamide
CID 102629227
2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid
CID 107175695
4-amino-N-methoxy-N,2,2,3-tetramethylcyclohexane-1-carboxamide
CID 102628653
2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-methylamino]butanoic acid
CID 102628725
4-amino-2,2,3-trimethyl-N-(2-methylpropyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 102628514
4-amino-2,2,3-trimethyl-N-propan-2-yl-N-propylcyclohexane-1-carboxamide
CID 102628342
4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630332
3-[bis(prop-2-enyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837646
2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79262829
2-[dicyclopropylmethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79276507

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid (CID 102629017) is 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C1CCC(N)C(C)C1(C)C.
What is the InChIKey of 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid?
The InChIKey is GWULEUDERZQHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-5-8-17(9-13(18)19)14(20)11-6-7-12(16)10(2)15(11,3)4/h5,10-12H,1,6-9,16H2,2-4H3,(H,18,19).
What are the key properties of 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid?
2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 282.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 102629017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).