(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid

C31H49NO9 — CID 66950966

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
SMILESCCCCCOC(=O)OC(C)C(C)C(c1ccc(OC(=O)C(C)CCC)c(OC(=O)C(C)CCC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C31H49NO9/c1-8-11-12-17-38-31(37)39-22(7)21(6)26(27(32)28(33)34)23-15-16-24(40-29(35)19(4)13-9-2)25(18-23)41-30(36)20(5)14-10-3/h15-16,18-22,26-27H,8-14,17,32H2,1-7H3,(H,33,34)/t19?,20?,21?,22?,26?,27-/m0/s1
InChIKeyRTHFMMHZSDBFRH-XQUYXGHASA-N
MW579.73 g/mol
LogP6.23
Rot. Bonds18

About (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid (PubChem CID 66950966) has the molecular formula C31H49NO9 and a molecular weight of 579.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
PubChem CID66950966
Molecular FormulaC31H49NO9
Molecular Weight579.73 g/mol
Exact Mass579.34
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
SMILESCCCCCOC(=O)OC(C)C(C)C(c1ccc(OC(=O)C(C)CCC)c(OC(=O)C(C)CCC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C31H49NO9/c1-8-11-12-17-38-31(37)39-22(7)21(6)26(27(32)28(33)34)23-15-16-24(40-29(35)19(4)13-9-2)25(18-23)41-30(36)20(5)14-10-3/h15-16,18-22,26-27H,8-14,17,32H2,1-7H3,(H,33,34)/t19?,20?,21?,22?,26?,27-/m0/s1
InChIKeyRTHFMMHZSDBFRH-XQUYXGHASA-N
XLogP6.23
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic 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(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950115
(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
(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(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66946869
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66951602
(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-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid
CID 66948641
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951048
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951767
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950879
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66948897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid (CID 66950966) is (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid is CCCCCOC(=O)OC(C)C(C)C(c1ccc(OC(=O)C(C)CCC)c(OC(=O)C(C)CCC)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
The InChIKey is RTHFMMHZSDBFRH-XQUYXGHASA-N. The full InChI is InChI=1S/C31H49NO9/c1-8-11-12-17-38-31(37)39-22(7)21(6)26(27(32)28(33)34)23-15-16-24(40-29(35)19(4)13-9-2)25(18-23)41-30(36)20(5)14-10-3/h15-16,18-22,26-27H,8-14,17,32H2,1-7H3,(H,33,34)/t19?,20?,21?,22?,26?,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid has a molecular weight of 579.73 g/mol, XLogP of 6.23, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66950966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).