2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid

C16H31N3O4 — CID 122025575

IUPAC2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(CCO)C(C)(C)C)C1
InChIInChI=1S/C16H31N3O4/c1-5-19(10-14(21)22)12-8-11(9-12)17-15(23)18-13(6-7-20)16(2,3)4/h11-13,20H,5-10H2,1-4H3,(H,21,22)(H2,17,18,23)
InChIKeyKFQAKZIWMQZPCT-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.02
Rot. Bonds8

About 2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122025575) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122025575
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Name2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(CCO)C(C)(C)C)C1
InChIInChI=1S/C16H31N3O4/c1-5-19(10-14(21)22)12-8-11(9-12)17-15(23)18-13(6-7-20)16(2,3)4/h11-13,20H,5-10H2,1-4H3,(H,21,22)(H2,17,18,23)
InChIKeyKFQAKZIWMQZPCT-UHFFFAOYSA-N
XLogP1.02
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002901
2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122014720
2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122011167
2-[ethyl-[3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122002450
2-[ethyl-[3-(3-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122000048
2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740
2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091506
2-[[3-[2-(4-chlorophenyl)propan-2-ylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122025902
2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122004267
2-[ethyl-[3-[(3-propan-2-ylcyclohexyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122000847
2-[[3-[(3-tert-butylcyclobutyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122042136

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122025575) is 2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC(CCO)C(C)(C)C)C1.
What is the InChIKey of 2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is KFQAKZIWMQZPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-5-19(10-14(21)22)12-8-11(9-12)17-15(23)18-13(6-7-20)16(2,3)4/h11-13,20H,5-10H2,1-4H3,(H,21,22)(H2,17,18,23).
What are the key properties of 2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 329.44 g/mol, XLogP of 1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122025575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).