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

C22H31NO9 — CID 66949404

IUPAC(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
SMILESCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)O
InChIInChI=1S/C22H31NO9/c1-12(2)18(24)31-16-8-7-15(9-17(16)32-19(25)13(3)4)11-22(23,20(26)27)10-14(5)30-21(28)29-6/h7-9,12-14H,10-11,23H2,1-6H3,(H,26,27)/t14-,22?/m0/s1
InChIKeyCQXYZFUCVDCMHG-XLEXHMCLSA-N
MW453.49 g/mol
LogP2.70
Rot. Bonds10

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

(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid (PubChem CID 66949404) has the molecular formula C22H31NO9 and a molecular weight of 453.49 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
PubChem CID66949404
Molecular FormulaC22H31NO9
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
SMILESCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)O
InChIInChI=1S/C22H31NO9/c1-12(2)18(24)31-16-8-7-15(9-17(16)32-19(25)13(3)4)11-22(23,20(26)27)10-14(5)30-21(28)29-6/h7-9,12-14H,10-11,23H2,1-6H3,(H,26,27)/t14-,22?/m0/s1
InChIKeyCQXYZFUCVDCMHG-XLEXHMCLSA-N
XLogP2.70
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.70
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-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66948462
(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(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66944076
(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-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid
CID 66944272
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
CID 66951735
(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-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66943590
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid (CID 66949404) is (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid is COC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
The InChIKey is CQXYZFUCVDCMHG-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H31NO9/c1-12(2)18(24)31-16-8-7-15(9-17(16)32-19(25)13(3)4)11-22(23,20(26)27)10-14(5)30-21(28)29-6/h7-9,12-14H,10-11,23H2,1-6H3,(H,26,27)/t14-,22?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid has a molecular weight of 453.49 g/mol, XLogP of 2.70, 10 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-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66949404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).