(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid

C24H35NO11 — CID 66948016

IUPAC(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
SMILESCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1)C(=O)O
InChIInChI=1S/C24H35NO11/c1-7-10-31-21(28)34-16(6)12-24(25,20(26)27)13-17-8-9-18(35-22(29)32-14(2)3)19(11-17)36-23(30)33-15(4)5/h8-9,11,14-16H,7,10,12-13,25H2,1-6H3,(H,26,27)/t16-,24?/m0/s1
InChIKeyZKGVQDDQDIYZRQ-FXIRQEPWSA-N
MW513.54 g/mol
LogP4.20
Rot. Bonds12

About (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid

(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid (PubChem CID 66948016) has the molecular formula C24H35NO11 and a molecular weight of 513.54 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
PubChem CID66948016
Molecular FormulaC24H35NO11
Molecular Weight513.54 g/mol
Exact Mass513.22
IUPAC Name(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
SMILESCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1)C(=O)O
InChIInChI=1S/C24H35NO11/c1-7-10-31-21(28)34-16(6)12-24(25,20(26)27)13-17-8-9-18(35-22(29)32-14(2)3)19(11-17)36-23(30)33-15(4)5/h8-9,11,14-16H,7,10,12-13,25H2,1-6H3,(H,26,27)/t16-,24?/m0/s1
InChIKeyZKGVQDDQDIYZRQ-FXIRQEPWSA-N
XLogP4.20
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 54.20
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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Launch Full Analysis

Related Compounds

(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(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(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-phenoxycarbonyloxypentanoic acid
CID 66945279
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66948502
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66943928
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989
(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(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid
CID 66947993
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66950271
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66944747

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid (CID 66948016) is (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid is CCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
The InChIKey is ZKGVQDDQDIYZRQ-FXIRQEPWSA-N. The full InChI is InChI=1S/C24H35NO11/c1-7-10-31-21(28)34-16(6)12-24(25,20(26)27)13-17-8-9-18(35-22(29)32-14(2)3)19(11-17)36-23(30)33-15(4)5/h8-9,11,14-16H,7,10,12-13,25H2,1-6H3,(H,26,27)/t16-,24?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid has a molecular weight of 513.54 g/mol, XLogP of 4.20, 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(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66948016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).