(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid

C29H45NO9 — CID 66943957

IUPAC(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
SMILESCCCCOC(=O)OCC(C)C(c1ccc(OC(=O)C(C)(C)CC)c(OC(=O)C(C)(C)CC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C29H45NO9/c1-9-12-15-36-27(35)37-17-18(4)22(23(30)24(31)32)19-13-14-20(38-25(33)28(5,6)10-2)21(16-19)39-26(34)29(7,8)11-3/h13-14,16,18,22-23H,9-12,15,17,30H2,1-8H3,(H,31,32)/t18?,22?,23-/m0/s1
InChIKeyOYJMQLSJLXMMFO-CKRJSAQMSA-N
MW551.68 g/mol
LogP5.45
Rot. Bonds15

About (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid

(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid (PubChem CID 66943957) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
PubChem CID66943957
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
SMILESCCCCOC(=O)OCC(C)C(c1ccc(OC(=O)C(C)(C)CC)c(OC(=O)C(C)(C)CC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C29H45NO9/c1-9-12-15-36-27(35)37-17-18(4)22(23(30)24(31)32)19-13-14-20(38-25(33)28(5,6)10-2)21(16-19)39-26(34)29(7,8)11-3/h13-14,16,18,22-23H,9-12,15,17,30H2,1-8H3,(H,31,32)/t18?,22?,23-/m0/s1
InChIKeyOYJMQLSJLXMMFO-CKRJSAQMSA-N
XLogP5.45
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.45
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(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66946638
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66943397
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66945649
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66945381
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
CID 66948141
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
CID 66946957
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
CID 66948355
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid
CID 66944201
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66943525
(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-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid (CID 66943957) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid is CCCCOC(=O)OCC(C)C(c1ccc(OC(=O)C(C)(C)CC)c(OC(=O)C(C)(C)CC)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?
The InChIKey is OYJMQLSJLXMMFO-CKRJSAQMSA-N. The full InChI is InChI=1S/C29H45NO9/c1-9-12-15-36-27(35)37-17-18(4)22(23(30)24(31)32)19-13-14-20(38-25(33)28(5,6)10-2)21(16-19)39-26(34)29(7,8)11-3/h13-14,16,18,22-23H,9-12,15,17,30H2,1-8H3,(H,31,32)/t18?,22?,23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.45, 15 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(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid is sourced from PubChem (CID 66943957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).