2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid

C15H27N3O3S — CID 122002068

IUPAC2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC2CCSCC2)C1
InChIInChI=1S/C15H27N3O3S/c1-2-18(10-14(19)20)13-7-12(8-13)17-15(21)16-9-11-3-5-22-6-4-11/h11-13H,2-10H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyFJTFVVYAVHCXBI-UHFFFAOYSA-N
MW329.47 g/mol
LogP1.37
Rot. Bonds7

About 2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid

2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid (PubChem CID 122002068) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
PubChem CID122002068
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Name2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC2CCSCC2)C1
InChIInChI=1S/C15H27N3O3S/c1-2-18(10-14(19)20)13-7-12(8-13)17-15(21)16-9-11-3-5-22-6-4-11/h11-13H,2-10H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyFJTFVVYAVHCXBI-UHFFFAOYSA-N
XLogP1.37
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(2,2-dimethylcyclopropyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001969
2-[ethyl-[3-(2-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122014845
2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122016603
2-[[3-[(2,3-dimethylcyclohexyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122012717
2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122014146
2-[ethyl-[3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001579
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122012449
2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740
2-[ethyl-[3-(3-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122000048
2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122004267

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid (CID 122002068) is 2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCC2CCSCC2)C1.
What is the InChIKey of 2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid?
The InChIKey is FJTFVVYAVHCXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-2-18(10-14(19)20)13-7-12(8-13)17-15(21)16-9-11-3-5-22-6-4-11/h11-13H,2-10H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid?
2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid has a molecular weight of 329.47 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122002068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).