(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid

C21H24N2O4 — CID 20687535

IUPAC(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2)C(=O)O)cc1
InChIInChI=1S/C21H24N2O4/c1-27-19-7-3-2-5-16(19)15-10-8-14(9-11-15)13-18(21(25)26)23-20(24)17-6-4-12-22-17/h2-3,5,7-11,17-18,22H,4,6,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyIVEGINTXWDPMHK-ROUUACIJSA-N
MW368.43 g/mol
LogP2.23
Rot. Bonds7

About (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 20687535) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID20687535
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2)C(=O)O)cc1
InChIInChI=1S/C21H24N2O4/c1-27-19-7-3-2-5-16(19)15-10-8-14(9-11-15)13-18(21(25)26)23-20(24)17-6-4-12-22-17/h2-3,5,7-11,17-18,22H,4,6,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyIVEGINTXWDPMHK-ROUUACIJSA-N
XLogP2.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-(2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-3-(4-hydroxy-phenyl)-propionic acid
CID 2802888
2-acetamido-3-(4-methoxyphenyl)propanoic Acid
CID 3394278
Tyr-Pro-Phe
CID 4670740
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methoxyphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895819
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895830
O-benzyl-N-(carboxycarbonyl)-D-tyrosine
CID 44820611
H-Tyr(OMe)-Phe(2-Me)-NH2
CID 45379600
Ac-Thz-Phe(Ph(2-OMe))(Ph(2-OMe))-OH
CID 10387865
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
CID 10431881
(2S,5R)-5-(2-Hydroxy-phenyl)-1-{2-[(S)-2-mercapto-3-(4-methoxy-phenyl)-propionylamino]-acetyl}-pyrrolidine-2-carboxylic acid
CID 10647549
Ac-D-Thz-Phe(Ph(2-OMe))(Ph(2-OMe))-OH
CID 44277352

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid (CID 20687535) is (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid is COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is IVEGINTXWDPMHK-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-27-19-7-3-2-5-16(19)15-10-8-14(9-11-15)13-18(21(25)26)23-20(24)17-6-4-12-22-17/h2-3,5,7-11,17-18,22H,4,6,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 368.43 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20687535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).