(2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate

C18H25FN3O3S- — CID 126634036

IUPAC(2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate
SMILESCC(C)/C(N)=N\[C@@](C)(CS(=O)[O-])c1cc(NC(=O)C2(C)CC2)ccc1F
InChIInChI=1S/C18H26FN3O3S/c1-11(2)15(20)22-18(4,10-26(24)25)13-9-12(5-6-14(13)19)21-16(23)17(3)7-8-17/h5-6,9,11H,7-8,10H2,1-4H3,(H2,20,22)(H,21,23)(H,24,25)/p-1/t18-/m0/s1
InChIKeyNRULGOPODGAMBW-SFHVURJKSA-M
MW382.48 g/mol
LogP2.67
Rot. Bonds7

About (2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate

(2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate (PubChem CID 126634036) has the molecular formula C18H25FN3O3S- and a molecular weight of 382.48 g/mol. Its IUPAC name is (2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate.

Molecular Properties

Compound Name(2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate
PubChem CID126634036
Molecular FormulaC18H25FN3O3S-
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate
SMILESCC(C)/C(N)=N\[C@@](C)(CS(=O)[O-])c1cc(NC(=O)C2(C)CC2)ccc1F
InChIInChI=1S/C18H26FN3O3S/c1-11(2)15(20)22-18(4,10-26(24)25)13-9-12(5-6-14(13)19)21-16(23)17(3)7-8-17/h5-6,9,11H,7-8,10H2,1-4H3,(H2,20,22)(H,21,23)(H,24,25)/p-1/t18-/m0/s1
InChIKeyNRULGOPODGAMBW-SFHVURJKSA-M
XLogP2.67
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80587920
1-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119281826
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768
4-fluoro-3-[(1-methylcyclobutanecarbonyl)amino]benzoic acid
CID 120530218
4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 115294569
2-[4-[(1-ethylcyclopropanecarbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109613
N-(4-amino-3-fluorophenyl)-1-ethylcyclobutane-1-carboxamide
CID 164882968
(Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide
CID 121316748
1-(aminomethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119697626
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
CID 62378739
1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096062
5-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-fluorobenzoic acid
CID 115434908

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate?
The IUPAC name of (2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate (CID 126634036) is (2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate.
What is the SMILES notation for (2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate?
The canonical SMILES for (2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate is CC(C)/C(N)=N\[C@@](C)(CS(=O)[O-])c1cc(NC(=O)C2(C)CC2)ccc1F.
What is the InChIKey of (2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate?
The InChIKey is NRULGOPODGAMBW-SFHVURJKSA-M. The full InChI is InChI=1S/C18H26FN3O3S/c1-11(2)15(20)22-18(4,10-26(24)25)13-9-12(5-6-14(13)19)21-16(23)17(3)7-8-17/h5-6,9,11H,7-8,10H2,1-4H3,(H2,20,22)(H,21,23)(H,24,25)/p-1/t18-/m0/s1.
What are the key properties of (2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate?
(2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate has a molecular weight of 382.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-amino-2-methylpropylidene)amino]-2-[2-fluoro-5-[(1-methylcyclopropanecarbonyl)amino]phenyl]propane-1-sulfinate is sourced from PubChem (CID 126634036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).