(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid

C29H37NO11 — CID 66949382

IUPAC(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
SMILESCC(C)COC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C29H37NO11/c1-18(2)16-36-26(33)40-23-12-11-21(13-24(23)41-27(34)37-17-19(3)4)15-29(30,25(31)32)14-20(5)38-28(35)39-22-9-7-6-8-10-22/h6-13,18-20H,14-17,30H2,1-5H3,(H,31,32)/t20-,29?/m0/s1
InChIKeyCXDWMILKOHZMKT-OORIHMLWSA-N
MW575.61 g/mol
LogP5.35
Rot. Bonds13

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

(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid (PubChem CID 66949382) has the molecular formula C29H37NO11 and a molecular weight of 575.61 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
PubChem CID66949382
Molecular FormulaC29H37NO11
Molecular Weight575.61 g/mol
Exact Mass575.24
IUPAC Name(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
SMILESCC(C)COC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C29H37NO11/c1-18(2)16-36-26(33)40-23-12-11-21(13-24(23)41-27(34)37-17-19(3)4)15-29(30,25(31)32)14-20(5)38-28(35)39-22-9-7-6-8-10-22/h6-13,18-20H,14-17,30H2,1-5H3,(H,31,32)/t20-,29?/m0/s1
InChIKeyCXDWMILKOHZMKT-OORIHMLWSA-N
XLogP5.35
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 55.35
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(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
CID 66945279
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66948462
(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(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid
CID 66948478
methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91147947
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66950271
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid
CID 66945049
methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 90743965
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91366565
(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66945338
methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91438440
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid
CID 66947384

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid (CID 66949382) is (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid is CC(C)COC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(=O)OCC(C)C.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid?
The InChIKey is CXDWMILKOHZMKT-OORIHMLWSA-N. The full InChI is InChI=1S/C29H37NO11/c1-18(2)16-36-26(33)40-23-12-11-21(13-24(23)41-27(34)37-17-19(3)4)15-29(30,25(31)32)14-20(5)38-28(35)39-22-9-7-6-8-10-22/h6-13,18-20H,14-17,30H2,1-5H3,(H,31,32)/t20-,29?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid has a molecular weight of 575.61 g/mol, XLogP of 5.35, 13 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(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66949382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).