(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid

C28H43NO10 — CID 66947929

IUPAC(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
SMILESCCCCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)CCC)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C28H43NO10/c1-5-8-10-15-35-26(33)38-22-14-13-21(17-23(22)39-27(34)36-16-11-9-6-2)19-28(29,25(31)32)18-20(4)37-24(30)12-7-3/h13-14,17,20H,5-12,15-16,18-19,29H2,1-4H3,(H,31,32)/t20-,28?/m0/s1
InChIKeyBPTPDKQKSHEDLR-CQHAJPFMSA-N
MW553.65 g/mol
LogP5.54
Rot. Bonds18

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

(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid (PubChem CID 66947929) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
PubChem CID66947929
Molecular FormulaC28H43NO10
Molecular Weight553.65 g/mol
Exact Mass553.29
IUPAC Name(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
SMILESCCCCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)CCC)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C28H43NO10/c1-5-8-10-15-35-26(33)38-22-14-13-21(17-23(22)39-27(34)36-16-11-9-6-2)19-28(29,25(31)32)18-20(4)37-24(30)12-7-3/h13-14,17,20H,5-12,15-16,18-19,29H2,1-4H3,(H,31,32)/t20-,28?/m0/s1
InChIKeyBPTPDKQKSHEDLR-CQHAJPFMSA-N
XLogP5.54
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949881
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083
(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-pentoxycarbonyloxypentanoic acid
CID 66950271
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid
CID 66944272
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949904
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
CID 66949801
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
CID 66949370

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid (CID 66947929) is (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid is CCCCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)CCC)C(=O)O)cc1OC(=O)OCCCCC.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid?
The InChIKey is BPTPDKQKSHEDLR-CQHAJPFMSA-N. The full InChI is InChI=1S/C28H43NO10/c1-5-8-10-15-35-26(33)38-22-14-13-21(17-23(22)39-27(34)36-16-11-9-6-2)19-28(29,25(31)32)18-20(4)37-24(30)12-7-3/h13-14,17,20H,5-12,15-16,18-19,29H2,1-4H3,(H,31,32)/t20-,28?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid has a molecular weight of 553.65 g/mol, XLogP of 5.54, 18 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(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid is sourced from PubChem (CID 66947929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).