[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate

C18H27NO6 — CID 90715413

IUPAC[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H27NO6/c1-10(2)7-17(22)24-11(3)12(4)25-18(23)14(19)8-13-5-6-15(20)16(21)9-13/h5-6,9-12,14,20-21H,7-8,19H2,1-4H3/t11-,12-,14-/m0/s1
InChIKeyJEUVRZNWLKGLJP-OBJOEFQTSA-N
MW353.42 g/mol
LogP1.88
Rot. Bonds8

About [(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate

[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate (PubChem CID 90715413) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate
PubChem CID90715413
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H27NO6/c1-10(2)7-17(22)24-11(3)12(4)25-18(23)14(19)8-13-5-6-15(20)16(21)9-13/h5-6,9-12,14,20-21H,7-8,19H2,1-4H3/t11-,12-,14-/m0/s1
InChIKeyJEUVRZNWLKGLJP-OBJOEFQTSA-N
XLogP1.88
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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,3R)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 90904585
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
[(2S,3R)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3,3-dimethylbutanoate
CID 90891448
[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91193365
[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25057965
[(2S,3R)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91466006
[(3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopropanecarboxylate
CID 25057699
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 66946808
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618
[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91043357
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopentanecarboxylate
CID 91208937
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 91438735

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate?
The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate (CID 90715413) is [(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate?
The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of [(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate?
The InChIKey is JEUVRZNWLKGLJP-OBJOEFQTSA-N. The full InChI is InChI=1S/C18H27NO6/c1-10(2)7-17(22)24-11(3)12(4)25-18(23)14(19)8-13-5-6-15(20)16(21)9-13/h5-6,9-12,14,20-21H,7-8,19H2,1-4H3/t11-,12-,14-/m0/s1.
What are the key properties of [(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate?
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate has a molecular weight of 353.42 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 90715413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).