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

C22H31NO11 — CID 66944328

IUPAC(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
SMILESCCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C22H31NO11/c1-5-9-30-20(27)33-16-8-7-15(11-17(16)34-21(28)31-10-6-2)13-22(23,18(24)25)12-14(3)32-19(26)29-4/h7-8,11,14H,5-6,9-10,12-13,23H2,1-4H3,(H,24,25)/t14-,22?/m0/s1
InChIKeyLVCXGSXORCSICT-XLEXHMCLSA-N
MW485.49 g/mol
LogP3.42
Rot. Bonds12

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

(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid (PubChem CID 66944328) has the molecular formula C22H31NO11 and a molecular weight of 485.49 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
PubChem CID66944328
Molecular FormulaC22H31NO11
Molecular Weight485.49 g/mol
Exact Mass485.19
IUPAC Name(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
SMILESCCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C22H31NO11/c1-5-9-30-20(27)33-16-8-7-15(11-17(16)34-21(28)31-10-6-2)13-22(23,18(24)25)12-14(3)32-19(26)29-4/h7-8,11,14H,5-6,9-10,12-13,23H2,1-4H3,(H,24,25)/t14-,22?/m0/s1
InChIKeyLVCXGSXORCSICT-XLEXHMCLSA-N
XLogP3.42
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66948016
(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(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949404
(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(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66943928
(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(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66947189
(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(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66943590

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid (CID 66944328) is (4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid is CCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC)C(=O)O)cc1OC(=O)OCCC.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
The InChIKey is LVCXGSXORCSICT-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H31NO11/c1-5-9-30-20(27)33-16-8-7-15(11-17(16)34-21(28)31-10-6-2)13-22(23,18(24)25)12-14(3)32-19(26)29-4/h7-8,11,14H,5-6,9-10,12-13,23H2,1-4H3,(H,24,25)/t14-,22?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid has a molecular weight of 485.49 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66944328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).