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

C24H35NO9 — CID 66944176

IUPAC(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
SMILESCOC(=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/C24H35NO9/c1-14(2)9-20(26)33-18-8-7-17(11-19(18)34-21(27)10-15(3)4)13-24(25,22(28)29)12-16(5)32-23(30)31-6/h7-8,11,14-16H,9-10,12-13,25H2,1-6H3,(H,28,29)/t16-,24?/m0/s1
InChIKeyQQEAQXRDLMMPRY-FXIRQEPWSA-N
MW481.54 g/mol
LogP3.48
Rot. Bonds12

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

(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid (PubChem CID 66944176) has the molecular formula C24H35NO9 and a molecular weight of 481.54 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
PubChem CID66944176
Molecular FormulaC24H35NO9
Molecular Weight481.54 g/mol
Exact Mass481.23
IUPAC Name(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
SMILESCOC(=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/C24H35NO9/c1-14(2)9-20(26)33-18-8-7-17(11-19(18)34-21(27)10-15(3)4)13-24(25,22(28)29)12-16(5)32-23(30)31-6/h7-8,11,14-16H,9-10,12-13,25H2,1-6H3,(H,28,29)/t16-,24?/m0/s1
InChIKeyQQEAQXRDLMMPRY-FXIRQEPWSA-N
XLogP3.48
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.48
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(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66948462
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949404
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66945922
(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
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91366565
(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(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66944076
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-methoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid (CID 66944176) is (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid is COC(=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-methoxycarbonyloxypentanoic acid?
The InChIKey is QQEAQXRDLMMPRY-FXIRQEPWSA-N. The full InChI is InChI=1S/C24H35NO9/c1-14(2)9-20(26)33-18-8-7-17(11-19(18)34-21(27)10-15(3)4)13-24(25,22(28)29)12-16(5)32-23(30)31-6/h7-8,11,14-16H,9-10,12-13,25H2,1-6H3,(H,28,29)/t16-,24?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid has a molecular weight of 481.54 g/mol, XLogP of 3.48, 12 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(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66944176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).