(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid

C28H43NO9 — CID 66944537

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
SMILESCCCCCOC(=O)OC(C)CC(c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C28H43NO9/c1-7-8-9-12-35-28(34)36-19(6)15-21(26(29)27(32)33)20-10-11-22(37-24(30)13-17(2)3)23(16-20)38-25(31)14-18(4)5/h10-11,16-19,21,26H,7-9,12-15,29H2,1-6H3,(H,32,33)/t19?,21?,26-/m0/s1
InChIKeyJFCZNSACTJCCJX-WGJJQBRPSA-N
MW537.65 g/mol
LogP5.21
Rot. Bonds16

About (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid (PubChem CID 66944537) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
PubChem CID66944537
Molecular FormulaC28H43NO9
Molecular Weight537.65 g/mol
Exact Mass537.29
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
SMILESCCCCCOC(=O)OC(C)CC(c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C28H43NO9/c1-7-8-9-12-35-28(34)36-19(6)15-21(26(29)27(32)33)20-10-11-22(37-24(30)13-17(2)3)23(16-20)38-25(31)14-18(4)5/h10-11,16-19,21,26H,7-9,12-15,29H2,1-6H3,(H,32,33)/t19?,21?,26-/m0/s1
InChIKeyJFCZNSACTJCCJX-WGJJQBRPSA-N
XLogP5.21
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66949335
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
CID 66944310
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949391
(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-(3-methylbutoxycarbonyloxy)hexanoic acid
CID 66947059
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
CID 66945662
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
CID 66945035
(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-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66945362
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947680
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66944628

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid (CID 66944537) is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid is CCCCCOC(=O)OC(C)CC(c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid?
The InChIKey is JFCZNSACTJCCJX-WGJJQBRPSA-N. The full InChI is InChI=1S/C28H43NO9/c1-7-8-9-12-35-28(34)36-19(6)15-21(26(29)27(32)33)20-10-11-22(37-24(30)13-17(2)3)23(16-20)38-25(31)14-18(4)5/h10-11,16-19,21,26H,7-9,12-15,29H2,1-6H3,(H,32,33)/t19?,21?,26-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid has a molecular weight of 537.65 g/mol, XLogP of 5.21, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66944537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).