(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide

C19H27FN2O3 — CID 155035952

IUPAC(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide
SMILESC[C@@H](c1ccc(NC(=O)[C@@H](N)C2CCCCCC2)c(F)c1)[C@@H](O)C=O
InChIInChI=1S/C19H27FN2O3/c1-12(17(24)11-23)14-8-9-16(15(20)10-14)22-19(25)18(21)13-6-4-2-3-5-7-13/h8-13,17-18,24H,2-7,21H2,1H3,(H,22,25)/t12-,17-,18-/m0/s1
InChIKeyJYEUKFDWYQPGEH-IGNZVWTISA-N
MW350.43 g/mol
LogP2.73
Rot. Bonds6

About (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide

(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide (PubChem CID 155035952) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide
PubChem CID155035952
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide
SMILESC[C@@H](c1ccc(NC(=O)[C@@H](N)C2CCCCCC2)c(F)c1)[C@@H](O)C=O
InChIInChI=1S/C19H27FN2O3/c1-12(17(24)11-23)14-8-9-16(15(20)10-14)22-19(25)18(21)13-6-4-2-3-5-7-13/h8-13,17-18,24H,2-7,21H2,1H3,(H,22,25)/t12-,17-,18-/m0/s1
InChIKeyJYEUKFDWYQPGEH-IGNZVWTISA-N
XLogP2.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(S)-2-amino-6-hydroxy-N-(4-octylphenyl)hexanamide
CID 45256207
2-[4-[(2-Amino-2-methylpropanoyl)amino]-2-fluorophenyl]pentanoic acid
CID 69761524
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide
CID 70065239
(2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide
CID 121316791
(2S)-N-[2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide
CID 129055004
(2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one
CID 154618408
(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide
CID 154677370
tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
CID 154677385
2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide
CID 155035918
tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
CID 155035954
tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
CID 155055933
N-[2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide
CID 156546836

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide?
The IUPAC name of (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide (CID 155035952) is (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide.
What is the SMILES notation for (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide?
The canonical SMILES for (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide is C[C@@H](c1ccc(NC(=O)[C@@H](N)C2CCCCCC2)c(F)c1)[C@@H](O)C=O.
What is the InChIKey of (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide?
The InChIKey is JYEUKFDWYQPGEH-IGNZVWTISA-N. The full InChI is InChI=1S/C19H27FN2O3/c1-12(17(24)11-23)14-8-9-16(15(20)10-14)22-19(25)18(21)13-6-4-2-3-5-7-13/h8-13,17-18,24H,2-7,21H2,1H3,(H,22,25)/t12-,17-,18-/m0/s1.
What are the key properties of (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide?
(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide has a molecular weight of 350.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]phenyl]acetamide is sourced from PubChem (CID 155035952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).