2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid

C16H25N3O4 — CID 122010631

IUPAC2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESC#CC(NC(=O)NC1CC(N(CC)CC(=O)O)C1)C1CCCO1
InChIInChI=1S/C16H25N3O4/c1-3-13(14-6-5-7-23-14)18-16(22)17-11-8-12(9-11)19(4-2)10-15(20)21/h1,11-14H,4-10H2,2H3,(H,20,21)(H2,17,18,22)
InChIKeyYRHJRWGJYGYNQT-UHFFFAOYSA-N
MW323.39 g/mol
LogP0.40
Rot. Bonds7

About 2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122010631) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122010631
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESC#CC(NC(=O)NC1CC(N(CC)CC(=O)O)C1)C1CCCO1
InChIInChI=1S/C16H25N3O4/c1-3-13(14-6-5-7-23-14)18-16(22)17-11-8-12(9-11)19(4-2)10-15(20)21/h1,11-14H,4-10H2,2H3,(H,20,21)(H2,17,18,22)
InChIKeyYRHJRWGJYGYNQT-UHFFFAOYSA-N
XLogP0.40
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[3-[(2-pentan-3-yloxan-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122009364
2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
N-[1-(oxolan-2-yl)prop-2-ynyl]acetamide
CID 131019437
2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026580
2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002901
2-[ethyl-[3-[[(2R)-2-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]cyclobutyl]amino]acetic acid
CID 129351320
2-[ethyl-[3-[[3-(oxolan-2-yl)morpholine-4-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025877
4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid
CID 122010625
2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122014720
2-[ethyl-[3-[(3-propan-2-ylcyclohexyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122000847
2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740
2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122025575

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122010631) is 2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid is C#CC(NC(=O)NC1CC(N(CC)CC(=O)O)C1)C1CCCO1.
What is the InChIKey of 2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is YRHJRWGJYGYNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-3-13(14-6-5-7-23-14)18-16(22)17-11-8-12(9-11)19(4-2)10-15(20)21/h1,11-14H,4-10H2,2H3,(H,20,21)(H2,17,18,22).
What are the key properties of 2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122010631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).