(2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid

C27H33N3O4 — CID 123742750

IUPAC(2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
SMILESC[C@H](NCC(O)c1ccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H33N3O4/c1-19(26(32)33)28-18-23(31)20-10-12-21(13-11-20)25-29-24(34-30-25)14-17-27(15-6-3-7-16-27)22-8-4-2-5-9-22/h2,4-5,8-13,19,23,28,31H,3,6-7,14-18H2,1H3,(H,32,33)/t19-,23?/m0/s1
InChIKeyDHYGGFUWERTDQZ-HSTJUUNISA-N
MW463.58 g/mol
LogP4.67
Rot. Bonds10

About (2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid

(2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid (PubChem CID 123742750) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
PubChem CID123742750
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
SMILESC[C@H](NCC(O)c1ccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H33N3O4/c1-19(26(32)33)28-18-23(31)20-10-12-21(13-11-20)25-29-24(34-30-25)14-17-27(15-6-3-7-16-27)22-8-4-2-5-9-22/h2,4-5,8-13,19,23,28,31H,3,6-7,14-18H2,1H3,(H,32,33)/t19-,23?/m0/s1
InChIKeyDHYGGFUWERTDQZ-HSTJUUNISA-N
XLogP4.67
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic 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

2-[3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2-oxazol-5-yl]acetic acid
CID 56646202
2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 56646009
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide
CID 46453834
2-[(2-hydroxy-2-phenylethyl)amino]propanoic acid
CID 60885846
2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 123265290
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 174569483
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
N-[(1-hydroxycyclobutyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 111444896
N-(2-anilino-3-methylbutyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55535788
[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020901
[3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate
CID 174696236
N-(2-phenylbutyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46512546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid (CID 123742750) is (2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid is C[C@H](NCC(O)c1ccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
The InChIKey is DHYGGFUWERTDQZ-HSTJUUNISA-N. The full InChI is InChI=1S/C27H33N3O4/c1-19(26(32)33)28-18-23(31)20-10-12-21(13-11-20)25-29-24(34-30-25)14-17-27(15-6-3-7-16-27)22-8-4-2-5-9-22/h2,4-5,8-13,19,23,28,31H,3,6-7,14-18H2,1H3,(H,32,33)/t19-,23?/m0/s1.
What are the key properties of (2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
(2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid has a molecular weight of 463.58 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid is sourced from PubChem (CID 123742750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).