[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

C19H29NO7 — CID 91272253

IUPAC[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCC(C)COC(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H29NO7/c1-5-11(2)10-25-19(24)27-13(4)12(3)26-18(23)15(20)8-14-6-7-16(21)17(22)9-14/h6-7,9,11-13,15,21-22H,5,8,10,20H2,1-4H3/t11?,12-,13-,15-/m0/s1
InChIKeyNXEKCVMAOKSJRY-SQWANPQRSA-N
MW383.44 g/mol
LogP2.49
Rot. Bonds9

About [(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 91272253) has the molecular formula C19H29NO7 and a molecular weight of 383.44 g/mol. Its IUPAC name is [(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID91272253
Molecular FormulaC19H29NO7
Molecular Weight383.44 g/mol
Exact Mass383.19
IUPAC Name[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCC(C)COC(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H29NO7/c1-5-11(2)10-25-19(24)27-13(4)12(3)26-18(23)15(20)8-14-6-7-16(21)17(22)9-14/h6-7,9,11-13,15,21-22H,5,8,10,20H2,1-4H3/t11?,12-,13-,15-/m0/s1
InChIKeyNXEKCVMAOKSJRY-SQWANPQRSA-N
XLogP2.49
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.49
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'}

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Related Compounds

[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91193365
[(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
[(2R,3S)-3-butoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91457081
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 91234142
[(2R)-3-pentoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25056137
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91043357
[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25054341
[(2S,3R)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 90800693
[(2R,3R)-3-cyclopropyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91042847
[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91203159

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of [(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 91272253) is [(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for [(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for [(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is CCC(C)COC(=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-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is NXEKCVMAOKSJRY-SQWANPQRSA-N. The full InChI is InChI=1S/C19H29NO7/c1-5-11(2)10-25-19(24)27-13(4)12(3)26-18(23)15(20)8-14-6-7-16(21)17(22)9-14/h6-7,9,11-13,15,21-22H,5,8,10,20H2,1-4H3/t11?,12-,13-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 383.44 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 91272253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).