(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid

C29H45NO10 — CID 68767383

IUPAC(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid
SMILESCCCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)(C)C)C(=O)O)cc1OC(=O)OC(C)CCC
InChIInChI=1S/C29H45NO10/c1-9-11-18(3)37-26(34)39-22-14-13-21(15-23(22)40-27(35)38-19(4)12-10-2)17-29(30,24(31)32)16-20(5)36-25(33)28(6,7)8/h13-15,18-20H,9-12,16-17,30H2,1-8H3,(H,31,32)/t18?,19?,20-,29?/m0/s1
InChIKeyVTRIMAFVUSLRAV-UJMWBXJUSA-N
MW567.68 g/mol
LogP5.79
Rot. Bonds14

About (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid

(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid (PubChem CID 68767383) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid
PubChem CID68767383
Molecular FormulaC29H45NO10
Molecular Weight567.68 g/mol
Exact Mass567.30
IUPAC Name(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid
SMILESCCCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)(C)C)C(=O)O)cc1OC(=O)OC(C)CCC
InChIInChI=1S/C29H45NO10/c1-9-11-18(3)37-26(34)39-22-14-13-21(15-23(22)40-27(35)38-19(4)12-10-2)17-29(30,24(31)32)16-20(5)36-25(33)28(6,7)8/h13-15,18-20H,9-12,16-17,30H2,1-8H3,(H,31,32)/t18?,19?,20-,29?/m0/s1
InChIKeyVTRIMAFVUSLRAV-UJMWBXJUSA-N
XLogP5.79
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
CID 66943431
(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(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-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952047
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468
(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66945338
methyl (2S)-2-amino-4-(2-methylpropanoyloxy)-2-[[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]methyl]pentanoate
CID 66951448
(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(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66943590
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66948016
methyl (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-propanoyloxypentanoate
CID 90735329
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66948696

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid (CID 68767383) is (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid is CCCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)(C)C)C(=O)O)cc1OC(=O)OC(C)CCC.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid?
The InChIKey is VTRIMAFVUSLRAV-UJMWBXJUSA-N. The full InChI is InChI=1S/C29H45NO10/c1-9-11-18(3)37-26(34)39-22-14-13-21(15-23(22)40-27(35)38-19(4)12-10-2)17-29(30,24(31)32)16-20(5)36-25(33)28(6,7)8/h13-15,18-20H,9-12,16-17,30H2,1-8H3,(H,31,32)/t18?,19?,20-,29?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid?
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid has a molecular weight of 567.68 g/mol, XLogP of 5.79, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid is sourced from PubChem (CID 68767383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).