2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid

C17H22FN3O5 — CID 122095054

IUPAC2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2cccc(C(=O)OC)c2F)C1
InChIInChI=1S/C17H22FN3O5/c1-3-21(9-14(22)23)11-7-10(8-11)19-17(25)20-13-6-4-5-12(15(13)18)16(24)26-2/h4-6,10-11H,3,7-9H2,1-2H3,(H,22,23)(H2,19,20,25)
InChIKeyNLGCLNJIZNWXFG-UHFFFAOYSA-N
MW367.38 g/mol
LogP1.67
Rot. Bonds7

About 2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122095054) has the molecular formula C17H22FN3O5 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122095054
Molecular FormulaC17H22FN3O5
Molecular Weight367.38 g/mol
Exact Mass367.15
IUPAC Name2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2cccc(C(=O)OC)c2F)C1
InChIInChI=1S/C17H22FN3O5/c1-3-21(9-14(22)23)11-7-10(8-11)19-17(25)20-13-6-4-5-12(15(13)18)16(24)26-2/h4-6,10-11H,3,7-9H2,1-2H3,(H,22,23)(H2,19,20,25)
InChIKeyNLGCLNJIZNWXFG-UHFFFAOYSA-N
XLogP1.67
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropylmethyl-[3-[(2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087570
2-[ethyl-[3-[(3-methoxy-4-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122092361
2-[ethyl-[3-[(2,3,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122094164
2-[ethyl-[3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084823
2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077004
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
CID 122087496
2-[cyclopropylmethyl-[3-[(5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087851
2-[[3-[[2,4-di(propan-2-yl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075668
2-[[3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122085730
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122093679

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122095054) is 2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2cccc(C(=O)OC)c2F)C1.
What is the InChIKey of 2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is NLGCLNJIZNWXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O5/c1-3-21(9-14(22)23)11-7-10(8-11)19-17(25)20-13-6-4-5-12(15(13)18)16(24)26-2/h4-6,10-11H,3,7-9H2,1-2H3,(H,22,23)(H2,19,20,25).
What are the key properties of 2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 367.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122095054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).