[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid

C17H20F2N2O4 — CID 68832166

IUPAC[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid
SMILESCc1ccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)O)o1
InChIInChI=1S/C17H20F2N2O4/c1-10-2-3-14(25-10)8-20-9-16(22)15(21-17(23)24)6-11-4-12(18)7-13(19)5-11/h2-5,7,15-16,20-22H,6,8-9H2,1H3,(H,23,24)
InChIKeyWNQPVPLNVKBYME-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.20
Rot. Bonds8

About [1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid

[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid (PubChem CID 68832166) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is [1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid
PubChem CID68832166
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Name[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid
SMILESCc1ccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)O)o1
InChIInChI=1S/C17H20F2N2O4/c1-10-2-3-14(25-10)8-20-9-16(22)15(21-17(23)24)6-11-4-12(18)7-13(19)5-11/h2-5,7,15-16,20-22H,6,8-9H2,1H3,(H,23,24)
InChIKeyWNQPVPLNVKBYME-UHFFFAOYSA-N
XLogP2.20
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 90768857
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
CID 68608376
[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70143190
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 69424933
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
1-(4-fluorophenyl)-2-[(5-methylfuran-2-yl)methylamino]ethanol
CID 60761067
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
2-hydroxy-3-[(5-methylfuran-2-yl)methylamino]propanamide
CID 106170390

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid?
The IUPAC name of [1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid (CID 68832166) is [1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid.
What is the SMILES notation for [1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid?
The canonical SMILES for [1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid is Cc1ccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)O)o1.
What is the InChIKey of [1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid?
The InChIKey is WNQPVPLNVKBYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c1-10-2-3-14(25-10)8-20-9-16(22)15(21-17(23)24)6-11-4-12(18)7-13(19)5-11/h2-5,7,15-16,20-22H,6,8-9H2,1H3,(H,23,24).
What are the key properties of [1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid?
[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid has a molecular weight of 354.35 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid is sourced from PubChem (CID 68832166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).