2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid

C19H27N3O3S — CID 122005232

IUPAC2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC2SCCc3ccccc32)C1
InChIInChI=1S/C19H27N3O3S/c1-2-22(12-18(23)24)15-9-14(10-15)21-19(25)20-11-17-16-6-4-3-5-13(16)7-8-26-17/h3-6,14-15,17H,2,7-12H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyDYTCTXAZDIJPLH-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.25
Rot. Bonds7

About 2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid

2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid (PubChem CID 122005232) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
PubChem CID122005232
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC2SCCc3ccccc32)C1
InChIInChI=1S/C19H27N3O3S/c1-2-22(12-18(23)24)15-9-14(10-15)21-19(25)20-11-17-16-6-4-3-5-13(16)7-8-26-17/h3-6,14-15,17H,2,7-12H2,1H3,(H,23,24)(H2,20,21,25)
InChIKeyDYTCTXAZDIJPLH-UHFFFAOYSA-N
XLogP2.25
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122010091
2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002068
2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122026644
2-[[3-[(2,2-dimethylcyclopropyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001969
2-[ethyl-[3-[(1-phenylsulfanylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001573
2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122012449
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001295
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122016603
2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122012121
2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122002549

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid (CID 122005232) is 2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCC2SCCc3ccccc32)C1.
What is the InChIKey of 2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The InChIKey is DYTCTXAZDIJPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-2-22(12-18(23)24)15-9-14(10-15)21-19(25)20-11-17-16-6-4-3-5-13(16)7-8-26-17/h3-6,14-15,17H,2,7-12H2,1H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid has a molecular weight of 377.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122005232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).