3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid

C20H22N2O4 — CID 100996436

IUPAC3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-14(21-18(23)13-16-10-6-3-7-11-16)19(24)22-17(20(25)26)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t14-,17?/m1/s1
InChIKeyGNYBLBBFGMAHPM-XPCCGILXSA-N
MW354.41 g/mol
LogP1.55
Rot. Bonds8

About 3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid

3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid (PubChem CID 100996436) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
PubChem CID100996436
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-14(21-18(23)13-16-10-6-3-7-11-16)19(24)22-17(20(25)26)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t14-,17?/m1/s1
InChIKeyGNYBLBBFGMAHPM-XPCCGILXSA-N
XLogP1.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid
CID 53349741
(2S)-2-[[3-phenyl-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 67476911
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18485075
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249311
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxyamino)propanoyl]amino]propanoic acid
CID 142703988

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid (CID 100996436) is 3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid is C[C@@H](NC(=O)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is GNYBLBBFGMAHPM-XPCCGILXSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14(21-18(23)13-16-10-6-3-7-11-16)19(24)22-17(20(25)26)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t14-,17?/m1/s1.
What are the key properties of 3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid?
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 100996436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).