2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

C19H33N3O3 — CID 122025505

IUPAC2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESC=CCN(CC1CCCCC1)C(=O)NC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C19H33N3O3/c1-3-10-22(13-15-8-6-5-7-9-15)19(25)20-16-11-17(12-16)21(4-2)14-18(23)24/h3,15-17H,1,4-14H2,2H3,(H,20,25)(H,23,24)
InChIKeyJUBZKLAXNLYAPC-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.70
Rot. Bonds9

About 2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122025505) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122025505
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESC=CCN(CC1CCCCC1)C(=O)NC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C19H33N3O3/c1-3-10-22(13-15-8-6-5-7-9-15)19(25)20-16-11-17(12-16)21(4-2)14-18(23)24/h3,15-17H,1,4-14H2,2H3,(H,20,25)(H,23,24)
InChIKeyJUBZKLAXNLYAPC-UHFFFAOYSA-N
XLogP2.70
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.70
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

2-[[3-(cyclooctylamino)cyclobutyl]-ethylamino]acetic acid
CID 122042803
2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid
CID 122042436
3-cyclopentyl-1,1-bis(prop-2-enyl)urea
CID 108902716
2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740
2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026870
2-[[3-[bis(furan-2-ylmethyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122027039
2-[[3-(cyclobutylmethylsulfonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122070345
2-[[3-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 129343798
2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025329
cis-(1R,3S)-3-[[ethyl(prop-2-enyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319921
2-[[3-[[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026101
2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122015243

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (CID 122025505) is 2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is C=CCN(CC1CCCCC1)C(=O)NC1CC(N(CC)CC(=O)O)C1.
What is the InChIKey of 2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is JUBZKLAXNLYAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-3-10-22(13-15-8-6-5-7-9-15)19(25)20-16-11-17(12-16)21(4-2)14-18(23)24/h3,15-17H,1,4-14H2,2H3,(H,20,25)(H,23,24).
What are the key properties of 2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 351.49 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122025505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).