(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid

C30H34N2O4 — CID 121454710

IUPAC(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid
SMILESCC(C)[C@@H](CNC(=O)c1ccc(C[C@@H](N)C(=O)O)cc1)c1ccc(-c2ccc(C3COC3)cc2)cc1
InChIInChI=1S/C30H34N2O4/c1-19(2)27(16-32-29(33)25-5-3-20(4-6-25)15-28(31)30(34)35)24-13-11-22(12-14-24)21-7-9-23(10-8-21)26-17-36-18-26/h3-14,19,26-28H,15-18,31H2,1-2H3,(H,32,33)(H,34,35)/t27-,28-/m1/s1
InChIKeyCKIQZZREJIPBJC-VSGBNLITSA-N
MW486.61 g/mol
LogP4.59
Rot. Bonds10

About (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid

(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid (PubChem CID 121454710) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid
PubChem CID121454710
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid
SMILESCC(C)[C@@H](CNC(=O)c1ccc(C[C@@H](N)C(=O)O)cc1)c1ccc(-c2ccc(C3COC3)cc2)cc1
InChIInChI=1S/C30H34N2O4/c1-19(2)27(16-32-29(33)25-5-3-20(4-6-25)15-28(31)30(34)35)24-13-11-22(12-14-24)21-7-9-23(10-8-21)26-17-36-18-26/h3-14,19,26-28H,15-18,31H2,1-2H3,(H,32,33)(H,34,35)/t27-,28-/m1/s1
InChIKeyCKIQZZREJIPBJC-VSGBNLITSA-N
XLogP4.59
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454766
2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 121454741
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454938
2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 121454859
(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid
CID 121454841
(2R)-2-amino-3-[4-[[(2R)-2-cyclopentyl-2-[4-[4-(hydroxymethyl)phenyl]phenyl]ethyl]carbamoyl]phenyl]propanoic acid
CID 121454758
(2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid
CID 121454621
(2S)-2-amino-3-(4-cyclopentylphenyl)propanoic acid
CID 68534657
(2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid
CID 121454674
(2S)-2-amino-3-[4-[(4-phenylbenzoyl)amino]phenyl]propanoic acid
CID 58987459
2-amino-N-(3-methyl-2-phenylbutyl)-3-phenylpropanamide;hydrochloride
CID 119294110
2-amino-3-[(4-methylbenzoyl)amino]propanoic acid
CID 69303250

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid (CID 121454710) is (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid is CC(C)[C@@H](CNC(=O)c1ccc(C[C@@H](N)C(=O)O)cc1)c1ccc(-c2ccc(C3COC3)cc2)cc1.
What is the InChIKey of (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is CKIQZZREJIPBJC-VSGBNLITSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-19(2)27(16-32-29(33)25-5-3-20(4-6-25)15-28(31)30(34)35)24-13-11-22(12-14-24)21-7-9-23(10-8-21)26-17-36-18-26/h3-14,19,26-28H,15-18,31H2,1-2H3,(H,32,33)(H,34,35)/t27-,28-/m1/s1.
What are the key properties of (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid?
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 486.61 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).