[(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid

C16H21FN2O4 — CID 135261084

IUPAC[(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H21FN2O4/c17-12-8-10(6-7-14(12)20)9-13(19-16(22)23)15(21)18-11-4-2-1-3-5-11/h6-8,11,13,19-20H,1-5,9H2,(H,18,21)(H,22,23)/t13-/m0/s1
InChIKeyZMKYUMHICHJZGB-ZDUSSCGKSA-N
MW324.35 g/mol
LogP2.16
Rot. Bonds5

About [(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid

[(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 135261084) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID135261084
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name[(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H21FN2O4/c17-12-8-10(6-7-14(12)20)9-13(19-16(22)23)15(21)18-11-4-2-1-3-5-11/h6-8,11,13,19-20H,1-5,9H2,(H,18,21)(H,22,23)/t13-/m0/s1
InChIKeyZMKYUMHICHJZGB-ZDUSSCGKSA-N
XLogP2.16
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3,4-difluorophenyl)propanamide
CID 155900097
1-cyclohexyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64780517
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 3523242
2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 175741636
(2S)-2-amino-N-cyclohexyl-3-(4-hydroxyphenyl)propanamide
CID 61148836
2-amino-N-cycloheptyl-3-(4-hydroxyphenyl)propanamide
CID 76892756
1-cyclopentyl-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111790933
N-[1-[[1-(cyclohexylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 54441088
N-cyclopropyl-4-[(3-fluoro-4-hydroxyphenyl)methylamino]butanamide
CID 107685855
(2S)-N-cyclooctyl-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541243
N-cyclopropyl-2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanamide
CID 47093309

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid (CID 135261084) is [(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is ZMKYUMHICHJZGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21FN2O4/c17-12-8-10(6-7-14(12)20)9-13(19-16(22)23)15(21)18-11-4-2-1-3-5-11/h6-8,11,13,19-20H,1-5,9H2,(H,18,21)(H,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 324.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 135261084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).