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

C29H45NO8 — CID 66945549

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C(C(C)COC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C29H45NO8/c1-9-17(3)13-23(31)37-21-12-11-20(15-22(21)38-24(32)14-18(4)10-2)25(26(30)27(33)34)19(5)16-36-28(35)29(6,7)8/h11-12,15,17-19,25-26H,9-10,13-14,16,30H2,1-8H3,(H,33,34)/t17?,18?,19?,25?,26-/m0/s1
InChIKeyLZPUBYFRCUDOCK-ZMCQLTRBSA-N
MW535.68 g/mol
LogP5.09
Rot. Bonds14

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

(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid (PubChem CID 66945549) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
PubChem CID66945549
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C(C(C)COC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C29H45NO8/c1-9-17(3)13-23(31)37-21-12-11-20(15-22(21)38-24(32)14-18(4)10-2)25(26(30)27(33)34)19(5)16-36-28(35)29(6,7)8/h11-12,15,17-19,25-26H,9-10,13-14,16,30H2,1-8H3,(H,33,34)/t17?,18?,19?,25?,26-/m0/s1
InChIKeyLZPUBYFRCUDOCK-ZMCQLTRBSA-N
XLogP5.09
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.09
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-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66944723
(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66946343
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66951816
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66943129
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944512
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66943055
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66945381
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947528
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944811
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947265
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid
CID 66944201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid (CID 66945549) is (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid is CCC(C)CC(=O)Oc1ccc(C(C(C)COC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?
The InChIKey is LZPUBYFRCUDOCK-ZMCQLTRBSA-N. The full InChI is InChI=1S/C29H45NO8/c1-9-17(3)13-23(31)37-21-12-11-20(15-22(21)38-24(32)14-18(4)10-2)25(26(30)27(33)34)19(5)16-36-28(35)29(6,7)8/h11-12,15,17-19,25-26H,9-10,13-14,16,30H2,1-8H3,(H,33,34)/t17?,18?,19?,25?,26-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid has a molecular weight of 535.68 g/mol, XLogP of 5.09, 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-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 66945549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).