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

C28H32N2O3 — CID 121454766

IUPAC(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
SMILESCc1ccc(-c2ccc([C@H](CNC(=O)c3ccc(C[C@H](N)C(=O)O)cc3)C(C)C)cc2)cc1
InChIInChI=1S/C28H32N2O3/c1-18(2)25(23-14-12-22(13-15-23)21-8-4-19(3)5-9-21)17-30-27(31)24-10-6-20(7-11-24)16-26(29)28(32)33/h4-15,18,25-26H,16-17,29H2,1-3H3,(H,30,31)(H,32,33)/t25-,26+/m1/s1
InChIKeyNZDQOXOTYUJTHN-FTJBHMTQSA-N
MW444.58 g/mol
LogP4.79
Rot. Bonds9

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

(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid (PubChem CID 121454766) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
PubChem CID121454766
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
SMILESCc1ccc(-c2ccc([C@H](CNC(=O)c3ccc(C[C@H](N)C(=O)O)cc3)C(C)C)cc2)cc1
InChIInChI=1S/C28H32N2O3/c1-18(2)25(23-14-12-22(13-15-23)21-8-4-19(3)5-9-21)17-30-27(31)24-10-6-20(7-11-24)16-26(29)28(32)33/h4-15,18,25-26H,16-17,29H2,1-3H3,(H,30,31)(H,32,33)/t25-,26+/m1/s1
InChIKeyNZDQOXOTYUJTHN-FTJBHMTQSA-N
XLogP4.79
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid with MolForge

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Related Compounds

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
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454710
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
2-amino-3-[(4-methylbenzoyl)amino]propanoic acid
CID 69303250
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-methylpropyl)benzamide
CID 86981673
(2R)-2-amino-3-[4-[[(2R)-2-cyclopentyl-2-[4-[4-(hydroxymethyl)phenyl]phenyl]ethyl]carbamoyl]phenyl]propanoic acid
CID 121454758
N-[2-[(2-amino-3-phenylpropanoyl)amino]ethyl]-4-methylbenzamide
CID 119299595
(2S)-2-amino-3-[4-[(4-phenylbenzoyl)amino]phenyl]propanoic acid
CID 58987459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid (CID 121454766) is (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid is Cc1ccc(-c2ccc([C@H](CNC(=O)c3ccc(C[C@H](N)C(=O)O)cc3)C(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is NZDQOXOTYUJTHN-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-18(2)25(23-14-12-22(13-15-23)21-8-4-19(3)5-9-21)17-30-27(31)24-10-6-20(7-11-24)16-26(29)28(32)33/h4-15,18,25-26H,16-17,29H2,1-3H3,(H,30,31)(H,32,33)/t25-,26+/m1/s1.
What are the key properties of (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 444.58 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).