(2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid

C34H39NO2S — CID 171554077

IUPAC(2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid
SMILESCCCCCCCCc1ccsc1-c1cccc(-c2ccc(CN(C)[C@H](C(=O)O)c3ccccc3)cc2)c1
InChIInChI=1S/C34H39NO2S/c1-3-4-5-6-7-9-15-29-22-23-38-33(29)31-17-12-16-30(24-31)27-20-18-26(19-21-27)25-35(2)32(34(36)37)28-13-10-8-11-14-28/h8,10-14,16-24,32H,3-7,9,15,25H2,1-2H3,(H,36,37)/t32-/m0/s1
InChIKeyJEJXPNCBBLJOSQ-YTTGMZPUSA-N
MW525.76 g/mol
LogP9.24
Rot. Bonds14

About (2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid

(2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid (PubChem CID 171554077) has the molecular formula C34H39NO2S and a molecular weight of 525.76 g/mol. Its IUPAC name is (2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid
PubChem CID171554077
Molecular FormulaC34H39NO2S
Molecular Weight525.76 g/mol
Exact Mass525.27
IUPAC Name(2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid
SMILESCCCCCCCCc1ccsc1-c1cccc(-c2ccc(CN(C)[C@H](C(=O)O)c3ccccc3)cc2)c1
InChIInChI=1S/C34H39NO2S/c1-3-4-5-6-7-9-15-29-22-23-38-33(29)31-17-12-16-30(24-31)27-20-18-26(19-21-27)25-35(2)32(34(36)37)28-13-10-8-11-14-28/h8,10-14,16-24,32H,3-7,9,15,25H2,1-2H3,(H,36,37)/t32-/m0/s1
InChIKeyJEJXPNCBBLJOSQ-YTTGMZPUSA-N
XLogP9.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic 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

3-hexadecyl-2-phenylthiophene
CID 101022658
3-dodecyl-2-naphthalen-2-ylthiophene
CID 173129143
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate
CID 171554102
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
2-(4-bromophenyl)-3-hexylthiophene
CID 102310139
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
1-pentadecyl-4-phenylbenzene
CID 57166115
benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 100989971
3-(4-dodecylphenyl)-N,N-dimethylaniline
CID 57074168
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid (CID 171554077) is (2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid is CCCCCCCCc1ccsc1-c1cccc(-c2ccc(CN(C)[C@H](C(=O)O)c3ccccc3)cc2)c1.
What is the InChIKey of (2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid?
The InChIKey is JEJXPNCBBLJOSQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H39NO2S/c1-3-4-5-6-7-9-15-29-22-23-38-33(29)31-17-12-16-30(24-31)27-20-18-26(19-21-27)25-35(2)32(34(36)37)28-13-10-8-11-14-28/h8,10-14,16-24,32H,3-7,9,15,25H2,1-2H3,(H,36,37)/t32-/m0/s1.
What are the key properties of (2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid?
(2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid has a molecular weight of 525.76 g/mol, XLogP of 9.24, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 171554077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).