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

C28H43NO11 — CID 66950271

IUPAC(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
SMILESCCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)O
InChIInChI=1S/C28H43NO11/c1-7-8-9-12-35-25(32)38-20(6)14-28(29,24(30)31)15-21-10-11-22(39-26(33)36-16-18(2)3)23(13-21)40-27(34)37-17-19(4)5/h10-11,13,18-20H,7-9,12,14-17,29H2,1-6H3,(H,30,31)/t20-,28?/m0/s1
InChIKeyMLXDKTVXOHFOIX-CQHAJPFMSA-N
MW569.65 g/mol
LogP5.48
Rot. Bonds16

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

(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid (PubChem CID 66950271) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
PubChem CID66950271
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Name(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
SMILESCCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)O
InChIInChI=1S/C28H43NO11/c1-7-8-9-12-35-25(32)38-20(6)14-28(29,24(30)31)15-21-10-11-22(39-26(33)36-16-18(2)3)23(13-21)40-27(34)37-17-19(4)5/h10-11,13,18-20H,7-9,12,14-17,29H2,1-6H3,(H,30,31)/t20-,28?/m0/s1
InChIKeyMLXDKTVXOHFOIX-CQHAJPFMSA-N
XLogP5.48
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66944747
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66948462
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66947929
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid
CID 66947993
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083
(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-(2-methylpropoxycarbonyloxy)pentanoic acid
CID 66948478
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
CID 66949382
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid (CID 66950271) is (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid is CCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid?
The InChIKey is MLXDKTVXOHFOIX-CQHAJPFMSA-N. The full InChI is InChI=1S/C28H43NO11/c1-7-8-9-12-35-25(32)38-20(6)14-28(29,24(30)31)15-21-10-11-22(39-26(33)36-16-18(2)3)23(13-21)40-27(34)37-17-19(4)5/h10-11,13,18-20H,7-9,12,14-17,29H2,1-6H3,(H,30,31)/t20-,28?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.48, 16 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-pentoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66950271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).