(2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide

C17H19FN2O3S — CID 143155084

IUPAC(2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide
SMILESCC(C(=O)NCc1cc(Cc2ccc(F)cc2)cs1)[C@@H](O)C(N)=O
InChIInChI=1S/C17H19FN2O3S/c1-10(15(21)16(19)22)17(23)20-8-14-7-12(9-24-14)6-11-2-4-13(18)5-3-11/h2-5,7,9-10,15,21H,6,8H2,1H3,(H2,19,22)(H,20,23)/t10?,15-/m1/s1
InChIKeyZHOGEKPDLAPWSS-GENIYJEYSA-N
MW350.42 g/mol
LogP1.58
Rot. Bonds7

About (2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide

(2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide (PubChem CID 143155084) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is (2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide.

Molecular Properties

Compound Name(2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide
PubChem CID143155084
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name(2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide
SMILESCC(C(=O)NCc1cc(Cc2ccc(F)cc2)cs1)[C@@H](O)C(N)=O
InChIInChI=1S/C17H19FN2O3S/c1-10(15(21)16(19)22)17(23)20-8-14-7-12(9-24-14)6-11-2-4-13(18)5-3-11/h2-5,7,9-10,15,21H,6,8H2,1H3,(H2,19,22)(H,20,23)/t10?,15-/m1/s1
InChIKeyZHOGEKPDLAPWSS-GENIYJEYSA-N
XLogP1.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-N'-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxybutanediamide
CID 70330618
(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide
CID 143155116
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
(2S)-2-amino-N-[(4-methylthiophen-2-yl)methyl]propanamide
CID 131107412
3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide
CID 80552252
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
N'-[(4-fluorophenyl)methyl]-2-methylpentanediamide
CID 68558290
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methyl-2,3-dihydrobenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 70329803
2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 24695966
3-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propanamide
CID 48846361
2-(carbamoylamino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 18159154
(2S)-N-[(4-fluorophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 92736148

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide?
The IUPAC name of (2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide (CID 143155084) is (2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide.
What is the SMILES notation for (2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide?
The canonical SMILES for (2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide is CC(C(=O)NCc1cc(Cc2ccc(F)cc2)cs1)[C@@H](O)C(N)=O.
What is the InChIKey of (2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide?
The InChIKey is ZHOGEKPDLAPWSS-GENIYJEYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-10(15(21)16(19)22)17(23)20-8-14-7-12(9-24-14)6-11-2-4-13(18)5-3-11/h2-5,7,9-10,15,21H,6,8H2,1H3,(H2,19,22)(H,20,23)/t10?,15-/m1/s1.
What are the key properties of (2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide?
(2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide has a molecular weight of 350.42 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[[4-[(4-fluorophenyl)methyl]thiophen-2-yl]methyl]-2-hydroxy-3-methylbutanediamide is sourced from PubChem (CID 143155084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).