(2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid

C31H38N2O6 — CID 121460128

IUPAC(2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C31H38N2O6/c1-21-24(13-10-14-26(21)23-11-6-5-7-12-23)20-39-25-17-29(37-3)27(30(18-25)38-4)19-32-16-9-8-15-28(31(35)36)33-22(2)34/h5-7,10-14,17-18,28,32H,8-9,15-16,19-20H2,1-4H3,(H,33,34)(H,35,36)/t28-/m0/s1
InChIKeyNYTREBUAWJPNNC-NDEPHWFRSA-N
MW534.65 g/mol
LogP5.11
Rot. Bonds15

About (2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid

(2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid (PubChem CID 121460128) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is (2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid
PubChem CID121460128
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Name(2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C31H38N2O6/c1-21-24(13-10-14-26(21)23-11-6-5-7-12-23)20-39-25-17-29(37-3)27(30(18-25)38-4)19-32-16-9-8-15-28(31(35)36)33-22(2)34/h5-7,10-14,17-18,28,32H,8-9,15-16,19-20H2,1-4H3,(H,33,34)(H,35,36)/t28-/m0/s1
InChIKeyNYTREBUAWJPNNC-NDEPHWFRSA-N
XLogP5.11
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid?
The IUPAC name of (2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid (CID 121460128) is (2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid is COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid?
The InChIKey is NYTREBUAWJPNNC-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-21-24(13-10-14-26(21)23-11-6-5-7-12-23)20-39-25-17-29(37-3)27(30(18-25)38-4)19-32-16-9-8-15-28(31(35)36)33-22(2)34/h5-7,10-14,17-18,28,32H,8-9,15-16,19-20H2,1-4H3,(H,33,34)(H,35,36)/t28-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid?
(2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid has a molecular weight of 534.65 g/mol, XLogP of 5.11, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexanoic acid is sourced from PubChem (CID 121460128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).