(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide

C16H24N2O3 — CID 61154345

IUPAC(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC1CCCCC1
InChIInChI=1S/C16H24N2O3/c17-13(8-12-6-7-14(19)15(20)9-12)16(21)18-10-11-4-2-1-3-5-11/h6-7,9,11,13,19-20H,1-5,8,10,17H2,(H,18,21)/t13-/m0/s1
InChIKeyHDEWEQBGJKEJIW-ZDUSSCGKSA-N
MW292.38 g/mol
LogP1.66
Rot. Bonds5

About (2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide

(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 61154345) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
PubChem CID61154345
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC1CCCCC1
InChIInChI=1S/C16H24N2O3/c17-13(8-12-6-7-14(19)15(20)9-12)16(21)18-10-11-4-2-1-3-5-11/h6-7,9,11,13,19-20H,1-5,8,10,17H2,(H,18,21)/t13-/m0/s1
InChIKeyHDEWEQBGJKEJIW-ZDUSSCGKSA-N
XLogP1.66
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide
CID 107413259
cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 62384000
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 104876669
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)propanamide
CID 104905171
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide
CID 104761351
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 62640243
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide (CID 61154345) is (2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC1CCCCC1.
What is the InChIKey of (2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide?
The InChIKey is HDEWEQBGJKEJIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O3/c17-13(8-12-6-7-14(19)15(20)9-12)16(21)18-10-11-4-2-1-3-5-11/h6-7,9,11,13,19-20H,1-5,8,10,17H2,(H,18,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide?
(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 292.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 61154345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).