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

C30H47NO10 — CID 66943431

IUPAC(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
SMILESCCCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)(C)CC)C(=O)O)cc1OC(=O)OC(C)CCC
InChIInChI=1S/C30H47NO10/c1-9-12-19(4)38-27(35)40-23-15-14-22(16-24(23)41-28(36)39-20(5)13-10-2)18-30(31,25(32)33)17-21(6)37-26(34)29(7,8)11-3/h14-16,19-21H,9-13,17-18,31H2,1-8H3,(H,32,33)/t19?,20?,21-,30?/m0/s1
InChIKeySZWIIDWWJOAOPZ-RNEZVCTASA-N
MW581.70 g/mol
LogP6.18
Rot. Bonds16

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

(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid (PubChem CID 66943431) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
PubChem CID66943431
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
SMILESCCCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)(C)CC)C(=O)O)cc1OC(=O)OC(C)CCC
InChIInChI=1S/C30H47NO10/c1-9-12-19(4)38-27(35)40-23-15-14-22(16-24(23)41-28(36)39-20(5)13-10-2)18-30(31,25(32)33)17-21(6)37-26(34)29(7,8)11-3/h14-16,19-21H,9-13,17-18,31H2,1-8H3,(H,32,33)/t19?,20?,21-,30?/m0/s1
InChIKeySZWIIDWWJOAOPZ-RNEZVCTASA-N
XLogP6.18
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 56.18
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-dimethylbutanoyloxy)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-dimethylpropanoyloxy)pentanoic acid
CID 68767383
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66948696
(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-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
CID 66950624
(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(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66945338
(4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66947189
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(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66948016
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66943590
methyl (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-propanoyloxypentanoate
CID 90735329

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid (CID 66943431) is (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid is CCCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)(C)CC)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-dimethylbutanoyloxy)pentanoic acid?
The InChIKey is SZWIIDWWJOAOPZ-RNEZVCTASA-N. The full InChI is InChI=1S/C30H47NO10/c1-9-12-19(4)38-27(35)40-23-15-14-22(16-24(23)41-28(36)39-20(5)13-10-2)18-30(31,25(32)33)17-21(6)37-26(34)29(7,8)11-3/h14-16,19-21H,9-13,17-18,31H2,1-8H3,(H,32,33)/t19?,20?,21-,30?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid?
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid has a molecular weight of 581.70 g/mol, XLogP of 6.18, 16 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-dimethylbutanoyloxy)pentanoic acid is sourced from PubChem (CID 66943431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).