(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid

C25H37NO11 — CID 66946248

IUPAC(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
SMILESCCCOC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C25H37NO11/c1-6-11-32-23(29)36-18-10-9-17(13-19(18)37-24(30)33-12-7-2)20(21(26)22(27)28)15(4)14-34-25(31)35-16(5)8-3/h9-10,13,15-16,20-21H,6-8,11-12,14,26H2,1-5H3,(H,27,28)/t15?,16?,20?,21-/m0/s1
InChIKeyMCVFTMUHMBKXOB-VGLRXWAMSA-N
MW527.57 g/mol
LogP4.62
Rot. Bonds14

About (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid

(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid (PubChem CID 66946248) has the molecular formula C25H37NO11 and a molecular weight of 527.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
PubChem CID66946248
Molecular FormulaC25H37NO11
Molecular Weight527.57 g/mol
Exact Mass527.24
IUPAC Name(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
SMILESCCCOC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C25H37NO11/c1-6-11-32-23(29)36-18-10-9-17(13-19(18)37-24(30)33-12-7-2)20(21(26)22(27)28)15(4)14-34-25(31)35-16(5)8-3/h9-10,13,15-16,20-21H,6-8,11-12,14,26H2,1-5H3,(H,27,28)/t15?,16?,20?,21-/m0/s1
InChIKeyMCVFTMUHMBKXOB-VGLRXWAMSA-N
XLogP4.62
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 54.62
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

(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
CID 66947711
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66943397
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66943093
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944799
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
CID 66948141
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66942968
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid
CID 66944201
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944960
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
CID 66946957
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66947873
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid
CID 66948332

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid (CID 66946248) is (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid is CCCOC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OCCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid?
The InChIKey is MCVFTMUHMBKXOB-VGLRXWAMSA-N. The full InChI is InChI=1S/C25H37NO11/c1-6-11-32-23(29)36-18-10-9-17(13-19(18)37-24(30)33-12-7-2)20(21(26)22(27)28)15(4)14-34-25(31)35-16(5)8-3/h9-10,13,15-16,20-21H,6-8,11-12,14,26H2,1-5H3,(H,27,28)/t15?,16?,20?,21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid has a molecular weight of 527.57 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid is sourced from PubChem (CID 66946248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).