(2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide

C19H26N2O2 — CID 167991166

IUPAC(2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide
SMILESC=C1C(NC(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H26N2O2/c1-11-15-9-13(19(15,2)3)10-17(11)21-18(23)16(20)8-12-4-6-14(22)7-5-12/h4-7,13,15-17,22H,1,8-10,20H2,2-3H3,(H,21,23)/t13-,15+,16+,17?/m1/s1
InChIKeyYGEIHERWPYZIIE-XEFHEYMASA-N
MW314.43 g/mol
LogP2.37
Rot. Bonds4

About (2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 167991166) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID167991166
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide
SMILESC=C1C(NC(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H26N2O2/c1-11-15-9-13(19(15,2)3)10-17(11)21-18(23)16(20)8-12-4-6-14(22)7-5-12/h4-7,13,15-17,22H,1,8-10,20H2,2-3H3,(H,21,23)/t13-,15+,16+,17?/m1/s1
InChIKeyYGEIHERWPYZIIE-XEFHEYMASA-N
XLogP2.37
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-cyclohexyl-3-(4-hydroxyphenyl)propanamide
CID 61148836
2-amino-N-cycloheptyl-3-(4-hydroxyphenyl)propanamide
CID 76892756
2-amino-N-(3,3-dimethylcyclohexyl)-3-(4-hydroxyphenyl)propanamide
CID 114350623
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide
CID 106255831
2-amino-3-(4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)propanamide
CID 76893768
2-amino-N-(2,4-dimethylcyclohexyl)-3-(4-hydroxyphenyl)propanamide
CID 77014767
2-amino-3-(4-hydroxyphenyl)-N-(thian-4-yl)propanamide
CID 114350784
2-amino-3-(4-hydroxyphenyl)-N-(1-methylcyclobutyl)propanamide
CID 114350759
N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-sulfamoylpropanamide
CID 166281371
(2S)-2-amino-N-(3-hydroxycyclohexyl)-3-(4-hydroxyphenyl)propanamide
CID 61156321
(2R)-2-amino-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)propanamide
CID 104905091
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
CID 61465095

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide (CID 167991166) is (2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide is C=C1C(NC(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is YGEIHERWPYZIIE-XEFHEYMASA-N. The full InChI is InChI=1S/C19H26N2O2/c1-11-15-9-13(19(15,2)3)10-17(11)21-18(23)16(20)8-12-4-6-14(22)7-5-12/h4-7,13,15-17,22H,1,8-10,20H2,2-3H3,(H,21,23)/t13-,15+,16+,17?/m1/s1.
What are the key properties of (2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 314.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 167991166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).