(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid

C32H43NO10 — CID 66948641

IUPAC(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid
SMILESCCCCCOC(=O)Oc1ccc(C(C(C)C(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C32H43NO10/c1-5-7-12-18-39-31(37)42-25-17-16-24(20-26(25)43-32(38)40-19-13-8-6-2)27(28(33)29(34)35)21(3)22(4)41-30(36)23-14-10-9-11-15-23/h9-11,14-17,20-22,27-28H,5-8,12-13,18-19,33H2,1-4H3,(H,34,35)/t21?,22?,27?,28-/m0/s1
InChIKeyRINIUPRVEIZUBP-YIAKDLIFSA-N
MW601.69 g/mol
LogP6.47
Rot. Bonds17

About (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid

(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid (PubChem CID 66948641) has the molecular formula C32H43NO10 and a molecular weight of 601.69 g/mol. Its IUPAC name is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid
PubChem CID66948641
Molecular FormulaC32H43NO10
Molecular Weight601.69 g/mol
Exact Mass601.29
IUPAC Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid
SMILESCCCCCOC(=O)Oc1ccc(C(C(C)C(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C32H43NO10/c1-5-7-12-18-39-31(37)42-25-17-16-24(20-26(25)43-32(38)40-19-13-8-6-2)27(28(33)29(34)35)21(3)22(4)41-30(36)23-14-10-9-11-15-23/h9-11,14-17,20-22,27-28H,5-8,12-13,18-19,33H2,1-4H3,(H,34,35)/t21?,22?,27?,28-/m0/s1
InChIKeyRINIUPRVEIZUBP-YIAKDLIFSA-N
XLogP6.47
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 56.47
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'}

Analyze (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66946869
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66951159
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950115
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid
CID 66951450
(2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950184
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951048
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950879
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
CID 66945662
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66949782
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950966
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66949687
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid (CID 66948641) is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid is CCCCCOC(=O)Oc1ccc(C(C(C)C(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC.
What is the InChIKey of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid?
The InChIKey is RINIUPRVEIZUBP-YIAKDLIFSA-N. The full InChI is InChI=1S/C32H43NO10/c1-5-7-12-18-39-31(37)42-25-17-16-24(20-26(25)43-32(38)40-19-13-8-6-2)27(28(33)29(34)35)21(3)22(4)41-30(36)23-14-10-9-11-15-23/h9-11,14-17,20-22,27-28H,5-8,12-13,18-19,33H2,1-4H3,(H,34,35)/t21?,22?,27?,28-/m0/s1.
What are the key properties of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid?
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid has a molecular weight of 601.69 g/mol, XLogP of 6.47, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid is sourced from PubChem (CID 66948641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).