(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid

C29H45NO9 — CID 66948696

IUPAC(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
SMILESCCC(C)OC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)(C)CC)c(OC(=O)C(C)(C)CC)c1)C(=O)O
InChIInChI=1S/C29H45NO9/c1-10-18(4)36-26(35)37-19(5)16-29(30,23(31)32)17-20-13-14-21(38-24(33)27(6,7)11-2)22(15-20)39-25(34)28(8,9)12-3/h13-15,18-19H,10-12,16-17,30H2,1-9H3,(H,31,32)/t18?,19-,29?/m0/s1
InChIKeyJJCZJROWNFHYCS-WVXSNEISSA-N
MW551.68 g/mol
LogP5.42
Rot. Bonds14

About (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid

(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid (PubChem CID 66948696) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
PubChem CID66948696
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
SMILESCCC(C)OC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)(C)CC)c(OC(=O)C(C)(C)CC)c1)C(=O)O
InChIInChI=1S/C29H45NO9/c1-10-18(4)36-26(35)37-19(5)16-29(30,23(31)32)17-20-13-14-21(38-24(33)27(6,7)11-2)22(15-20)39-25(34)28(8,9)12-3/h13-15,18-19H,10-12,16-17,30H2,1-9H3,(H,31,32)/t18?,19-,29?/m0/s1
InChIKeyJJCZJROWNFHYCS-WVXSNEISSA-N
XLogP5.42
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.42
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

(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
CID 66943431
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
CID 66950624
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66947448
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid
CID 66943528
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid
CID 66945049
(4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66947617
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66945338
(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66944826
(4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66947189
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid
CID 68767383

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid (CID 66948696) is (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid is CCC(C)OC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)(C)CC)c(OC(=O)C(C)(C)CC)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid?
The InChIKey is JJCZJROWNFHYCS-WVXSNEISSA-N. The full InChI is InChI=1S/C29H45NO9/c1-10-18(4)36-26(35)37-19(5)16-29(30,23(31)32)17-20-13-14-21(38-24(33)27(6,7)11-2)22(15-20)39-25(34)28(8,9)12-3/h13-15,18-19H,10-12,16-17,30H2,1-9H3,(H,31,32)/t18?,19-,29?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.42, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid is sourced from PubChem (CID 66948696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).