(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid

C23H33NO8 — CID 66945883

IUPAC(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid
SMILESCCCC(=O)Oc1ccc(C(CC(C)OC(=O)CC)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C23H33NO8/c1-5-8-20(26)31-17-11-10-15(13-18(17)32-21(27)9-6-2)16(22(24)23(28)29)12-14(4)30-19(25)7-3/h10-11,13-14,16,22H,5-9,12,24H2,1-4H3,(H,28,29)/t14?,16?,22-/m0/s1
InChIKeyJUQUFBASFGJRKJ-AWBPIWROSA-N
MW451.52 g/mol
LogP3.32
Rot. Bonds13

About (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid

(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid (PubChem CID 66945883) has the molecular formula C23H33NO8 and a molecular weight of 451.52 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid
PubChem CID66945883
Molecular FormulaC23H33NO8
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid
SMILESCCCC(=O)Oc1ccc(C(CC(C)OC(=O)CC)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C23H33NO8/c1-5-8-20(26)31-17-11-10-15(13-18(17)32-21(27)9-6-2)16(22(24)23(28)29)12-14(4)30-19(25)7-3/h10-11,13-14,16,22H,5-9,12,24H2,1-4H3,(H,28,29)/t14?,16?,22-/m0/s1
InChIKeyJUQUFBASFGJRKJ-AWBPIWROSA-N
XLogP3.32
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66944628
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid
CID 66949880
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66944383
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-pentanoyloxyhexanoic acid
CID 66944700
(2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid
CID 66947956
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949455
(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
CID 66948183
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66944352
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947594
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
CID 66944310
(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66947551
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid
CID 66949641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid (CID 66945883) is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid is CCCC(=O)Oc1ccc(C(CC(C)OC(=O)CC)[C@H](N)C(=O)O)cc1OC(=O)CCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid?
The InChIKey is JUQUFBASFGJRKJ-AWBPIWROSA-N. The full InChI is InChI=1S/C23H33NO8/c1-5-8-20(26)31-17-11-10-15(13-18(17)32-21(27)9-6-2)16(22(24)23(28)29)12-14(4)30-19(25)7-3/h10-11,13-14,16,22H,5-9,12,24H2,1-4H3,(H,28,29)/t14?,16?,22-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid has a molecular weight of 451.52 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid is sourced from PubChem (CID 66945883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).