2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

C19H25F2N3O3 — CID 122015758

IUPAC2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N[C@H]2CCCc3c(F)cc(F)cc32)C1
InChIInChI=1S/C19H25F2N3O3/c1-2-24(10-18(25)26)13-8-12(9-13)22-19(27)23-17-5-3-4-14-15(17)6-11(20)7-16(14)21/h6-7,12-13,17H,2-5,8-10H2,1H3,(H,25,26)(H2,22,23,27)/t12?,13?,17-/m0/s1
InChIKeyXRIIRZIZYXFERS-FVKWTLKZSA-N
MW381.42 g/mol
LogP2.58
Rot. Bonds6

About 2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122015758) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122015758
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC Name2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N[C@H]2CCCc3c(F)cc(F)cc32)C1
InChIInChI=1S/C19H25F2N3O3/c1-2-24(10-18(25)26)13-8-12(9-13)22-19(27)23-17-5-3-4-14-15(17)6-11(20)7-16(14)21/h6-7,12-13,17H,2-5,8-10H2,1H3,(H,25,26)(H2,22,23,27)/t12?,13?,17-/m0/s1
InChIKeyXRIIRZIZYXFERS-FVKWTLKZSA-N
XLogP2.58
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122009201
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CID 122015286
2-[ethyl-[3-[(2,3,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122094164
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
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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-[(3-propan-2-ylcyclohexyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122000847
2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001646
2-[ethyl-[3-[(4-ethyl-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087509
2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122009090
2-[ethyl-[3-[1-(4-fluorophenyl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026580
2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091506
2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122011275

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122015758) is 2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N[C@H]2CCCc3c(F)cc(F)cc32)C1.
What is the InChIKey of 2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is XRIIRZIZYXFERS-FVKWTLKZSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c1-2-24(10-18(25)26)13-8-12(9-13)22-19(27)23-17-5-3-4-14-15(17)6-11(20)7-16(14)21/h6-7,12-13,17H,2-5,8-10H2,1H3,(H,25,26)(H2,22,23,27)/t12?,13?,17-/m0/s1.
What are the key properties of 2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 381.42 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122015758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).