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

C24H35NO9 — CID 66948141

IUPAC(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
SMILESCCCOC(=O)OCC(C)C(c1ccc(OC(=O)CCC)c(OC(=O)CCC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C24H35NO9/c1-5-8-19(26)33-17-11-10-16(13-18(17)34-20(27)9-6-2)21(22(25)23(28)29)15(4)14-32-24(30)31-12-7-3/h10-11,13,15,21-22H,5-9,12,14,25H2,1-4H3,(H,28,29)/t15?,21?,22-/m0/s1
InChIKeyBRJMASRMJVIQHI-KGSCVUAUSA-N
MW481.54 g/mol
LogP3.79
Rot. Bonds14

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

(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid (PubChem CID 66948141) has the molecular formula C24H35NO9 and a molecular weight of 481.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
PubChem CID66948141
Molecular FormulaC24H35NO9
Molecular Weight481.54 g/mol
Exact Mass481.23
IUPAC Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
SMILESCCCOC(=O)OCC(C)C(c1ccc(OC(=O)CCC)c(OC(=O)CCC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C24H35NO9/c1-5-8-19(26)33-17-11-10-16(13-18(17)34-20(27)9-6-2)21(22(25)23(28)29)15(4)14-32-24(30)31-12-7-3/h10-11,13,15,21-22H,5-9,12,14,25H2,1-4H3,(H,28,29)/t15?,21?,22-/m0/s1
InChIKeyBRJMASRMJVIQHI-KGSCVUAUSA-N
XLogP3.79
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944799
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
CID 66947468
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66948262
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
CID 66946248
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66942475
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66944723
(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid
CID 66943039
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944627
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66947873
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid (CID 66948141) is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid is CCCOC(=O)OCC(C)C(c1ccc(OC(=O)CCC)c(OC(=O)CCC)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid?
The InChIKey is BRJMASRMJVIQHI-KGSCVUAUSA-N. The full InChI is InChI=1S/C24H35NO9/c1-5-8-19(26)33-17-11-10-16(13-18(17)34-20(27)9-6-2)21(22(25)23(28)29)15(4)14-32-24(30)31-12-7-3/h10-11,13,15,21-22H,5-9,12,14,25H2,1-4H3,(H,28,29)/t15?,21?,22-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid?
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid has a molecular weight of 481.54 g/mol, XLogP of 3.79, 14 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-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66948141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).