2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

C16H23N3O3 — CID 122025329

IUPAC2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESC#CCN(CC#CC)C(=O)NC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C16H23N3O3/c1-4-7-9-19(8-5-2)16(22)17-13-10-14(11-13)18(6-3)12-15(20)21/h2,13-14H,6,8-12H2,1,3H3,(H,17,22)(H,20,21)
InChIKeyAHEBFIHFHWBOFW-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.59
Rot. Bonds7

About 2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122025329) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122025329
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESC#CCN(CC#CC)C(=O)NC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C16H23N3O3/c1-4-7-9-19(8-5-2)16(22)17-13-10-14(11-13)18(6-3)12-15(20)21/h2,13-14H,6,8-12H2,1,3H3,(H,17,22)(H,20,21)
InChIKeyAHEBFIHFHWBOFW-UHFFFAOYSA-N
XLogP0.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026101
2-[[3-[[benzyl(propyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027054
2-[[3-[bis(furan-2-ylmethyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122027039
2-[[3-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027034
2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025505
2-[(4-propylcyclohexyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283048
2-[ethyl-[3-[[oxolan-3-yl(propan-2-yl)carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026572
2-[[3-[[benzyl(cyclopropyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025365
2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid
CID 128996384
2-[ethyl-[3-[[methyl(4-phenylbutyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026881
2-[ethyl-[3-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025983
2-[[3-(cyclooctylamino)cyclobutyl]-ethylamino]acetic acid
CID 122042803

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid (CID 122025329) is 2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is C#CCN(CC#CC)C(=O)NC1CC(N(CC)CC(=O)O)C1.
What is the InChIKey of 2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is AHEBFIHFHWBOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-7-9-19(8-5-2)16(22)17-13-10-14(11-13)18(6-3)12-15(20)21/h2,13-14H,6,8-12H2,1,3H3,(H,17,22)(H,20,21).
What are the key properties of 2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 305.38 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[but-2-ynyl(prop-2-ynyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122025329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).