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

C28H43NO8 — CID 66950624

IUPAC(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
SMILESCCC(C)(C)C(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C(=O)O
InChIInChI=1S/C28H43NO8/c1-9-27(7,8)26(34)35-19(6)15-28(29,25(32)33)16-20-10-11-21(36-23(30)12-17(2)3)22(14-20)37-24(31)13-18(4)5/h10-11,14,17-19H,9,12-13,15-16,29H2,1-8H3,(H,32,33)/t19-,28?/m0/s1
InChIKeyRXHXVFALOULQEZ-ZAFBDEJNSA-N
MW521.65 g/mol
LogP4.67
Rot. Bonds14

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

(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid (PubChem CID 66950624) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
PubChem CID66950624
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
SMILESCCC(C)(C)C(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C(=O)O
InChIInChI=1S/C28H43NO8/c1-9-27(7,8)26(34)35-19(6)15-28(29,25(32)33)16-20-10-11-21(36-23(30)12-17(2)3)22(14-20)37-24(31)13-18(4)5/h10-11,14,17-19H,9,12-13,15-16,29H2,1-8H3,(H,32,33)/t19-,28?/m0/s1
InChIKeyRXHXVFALOULQEZ-ZAFBDEJNSA-N
XLogP4.67
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid with MolForge

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Launch Full Analysis

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-methoxycarbonyloxypentanoic acid
CID 66944176
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66948696
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083
(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(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949904
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid
CID 68767383
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949881
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91252000
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate
CID 66945471

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid (CID 66950624) is (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid is CCC(C)(C)C(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid?
The InChIKey is RXHXVFALOULQEZ-ZAFBDEJNSA-N. The full InChI is InChI=1S/C28H43NO8/c1-9-27(7,8)26(34)35-19(6)15-28(29,25(32)33)16-20-10-11-21(36-23(30)12-17(2)3)22(14-20)37-24(31)13-18(4)5/h10-11,14,17-19H,9,12-13,15-16,29H2,1-8H3,(H,32,33)/t19-,28?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid?
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid has a molecular weight of 521.65 g/mol, XLogP of 4.67, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid is sourced from PubChem (CID 66950624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).