cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

C16H23NO4 — CID 62384000

IUPACcyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCC1CCCCC1
InChIInChI=1S/C16H23NO4/c17-13(8-12-6-7-14(18)15(19)9-12)16(20)21-10-11-4-2-1-3-5-11/h6-7,9,11,13,18-19H,1-5,8,10,17H2/t13-/m0/s1
InChIKeyGOBSAGFPWBHLGP-ZDUSSCGKSA-N
MW293.36 g/mol
LogP2.09
Rot. Bonds5

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

cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 62384000) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namecyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID62384000
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namecyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCC1CCCCC1
InChIInChI=1S/C16H23NO4/c17-13(8-12-6-7-14(18)15(19)9-12)16(20)21-10-11-4-2-1-3-5-11/h6-7,9,11,13,18-19H,1-5,8,10,17H2/t13-/m0/s1
InChIKeyGOBSAGFPWBHLGP-ZDUSSCGKSA-N
XLogP2.09
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61154345
oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61277625
cyclohexylmethyl 2-amino-3-phenylpropanoate
CID 62383262
(1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 68847907
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopentanecarboxylate
CID 91208937
[(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91287571
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 57462281
oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 104905857
[(3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopropanecarboxylate
CID 25057699
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 62384000) is cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is GOBSAGFPWBHLGP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4/c17-13(8-12-6-7-14(18)15(19)9-12)16(20)21-10-11-4-2-1-3-5-11/h6-7,9,11,13,18-19H,1-5,8,10,17H2/t13-/m0/s1.
What are the key properties of cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 293.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 62384000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).