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

C25H37NO8 — CID 66944628

IUPAC(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
SMILESCCCC(=O)Oc1ccc(C(CC(C)OC(=O)CC(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO8/c1-6-8-21(27)33-19-11-10-17(14-20(19)34-22(28)9-7-2)18(24(26)25(30)31)13-16(5)32-23(29)12-15(3)4/h10-11,14-16,18,24H,6-9,12-13,26H2,1-5H3,(H,30,31)/t16?,18?,24-/m0/s1
InChIKeyBUNMTRXWFKKJAG-QEAWBRDWSA-N
MW479.57 g/mol
LogP3.96
Rot. Bonds14

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

(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid (PubChem CID 66944628) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
PubChem CID66944628
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
SMILESCCCC(=O)Oc1ccc(C(CC(C)OC(=O)CC(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO8/c1-6-8-21(27)33-19-11-10-17(14-20(19)34-22(28)9-7-2)18(24(26)25(30)31)13-16(5)32-23(29)12-15(3)4/h10-11,14-16,18,24H,6-9,12-13,26H2,1-5H3,(H,30,31)/t16?,18?,24-/m0/s1
InChIKeyBUNMTRXWFKKJAG-QEAWBRDWSA-N
XLogP3.96
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.96
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-propanoyloxyhexanoic acid
CID 66945883
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66944352
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid
CID 66949880
(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-(3-methylpentanoyloxy)hexanoic acid
CID 66949455
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-pentanoyloxyhexanoic acid
CID 66944700
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66945362
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66944537
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949391
(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
CID 66948183
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid (CID 66944628) is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid is CCCC(=O)Oc1ccc(C(CC(C)OC(=O)CC(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid?
The InChIKey is BUNMTRXWFKKJAG-QEAWBRDWSA-N. The full InChI is InChI=1S/C25H37NO8/c1-6-8-21(27)33-19-11-10-17(14-20(19)34-22(28)9-7-2)18(24(26)25(30)31)13-16(5)32-23(29)12-15(3)4/h10-11,14-16,18,24H,6-9,12-13,26H2,1-5H3,(H,30,31)/t16?,18?,24-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid has a molecular weight of 479.57 g/mol, XLogP of 3.96, 14 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-(3-methylbutanoyloxy)hexanoic acid is sourced from PubChem (CID 66944628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).