[(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

C21H31NO7 — CID 91287571

IUPAC[(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESC[C@@H](OC(=O)OC1CCCCCC1)[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H31NO7/c1-13(14(2)28-21(26)29-16-7-5-3-4-6-8-16)27-20(25)17(22)11-15-9-10-18(23)19(24)12-15/h9-10,12-14,16-17,23-24H,3-8,11,22H2,1-2H3/t13-,14-,17+/m1/s1
InChIKeyIUEYOUXKUQROSH-CPUCHLNUSA-N
MW409.48 g/mol
LogP3.16
Rot. Bonds7

About [(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

[(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 91287571) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is [(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID91287571
Molecular FormulaC21H31NO7
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Name[(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESC[C@@H](OC(=O)OC1CCCCCC1)[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H31NO7/c1-13(14(2)28-21(26)29-16-7-5-3-4-6-8-16)27-20(25)17(22)11-15-9-10-18(23)19(24)12-15/h9-10,12-14,16-17,23-24H,3-8,11,22H2,1-2H3/t13-,14-,17+/m1/s1
InChIKeyIUEYOUXKUQROSH-CPUCHLNUSA-N
XLogP3.16
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R)-3-cyclopropyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91042847
(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
[(3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopropanecarboxylate
CID 25057699
[4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 66952353
[(2S,3R)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91466006
[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25057965
[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 90780838
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91193365
[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 91533054
[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91043357

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of [(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 91287571) is [(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for [(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for [(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is C[C@@H](OC(=O)OC1CCCCCC1)[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of [(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is IUEYOUXKUQROSH-CPUCHLNUSA-N. The full InChI is InChI=1S/C21H31NO7/c1-13(14(2)28-21(26)29-16-7-5-3-4-6-8-16)27-20(25)17(22)11-15-9-10-18(23)19(24)12-15/h9-10,12-14,16-17,23-24H,3-8,11,22H2,1-2H3/t13-,14-,17+/m1/s1.
What are the key properties of [(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
[(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 409.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 91287571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).