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

C29H45NO9 — CID 66949687

IUPAC(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
SMILESCCCCCOC(=O)OC(C)C(C)C(c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C29H45NO9/c1-10-11-12-15-36-27(35)37-18(3)17(2)22(23(30)24(31)32)19-13-14-20(38-25(33)28(4,5)6)21(16-19)39-26(34)29(7,8)9/h13-14,16-18,22-23H,10-12,15,30H2,1-9H3,(H,31,32)/t17?,18?,22?,23-/m0/s1
InChIKeyOATJSZHWZRFYKX-XTUZSGGNSA-N
MW551.68 g/mol
LogP5.45
Rot. Bonds12

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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid (PubChem CID 66949687) 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-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
PubChem CID66949687
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
SMILESCCCCCOC(=O)OC(C)C(C)C(c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C29H45NO9/c1-10-11-12-15-36-27(35)37-18(3)17(2)22(23(30)24(31)32)19-13-14-20(38-25(33)28(4,5)6)21(16-19)39-26(34)29(7,8)9/h13-14,16-18,22-23H,10-12,15,30H2,1-9H3,(H,31,32)/t17?,18?,22?,23-/m0/s1
InChIKeyOATJSZHWZRFYKX-XTUZSGGNSA-N
XLogP5.45
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
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-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66949782
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950966
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950115
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950957
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66951159
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951048
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66946869
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid
CID 66951450
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid
CID 66948641
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
CID 66946678
(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-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66945311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid (CID 66949687) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid is CCCCCOC(=O)OC(C)C(C)C(c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
The InChIKey is OATJSZHWZRFYKX-XTUZSGGNSA-N. The full InChI is InChI=1S/C29H45NO9/c1-10-11-12-15-36-27(35)37-18(3)17(2)22(23(30)24(31)32)19-13-14-20(38-25(33)28(4,5)6)21(16-19)39-26(34)29(7,8)9/h13-14,16-18,22-23H,10-12,15,30H2,1-9H3,(H,31,32)/t17?,18?,22?,23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.45, 12 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-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66949687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).