(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid

C20H22N2O4 — CID 54392610

IUPAC(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c1-13-8-10-16(11-9-13)19(24)21-14(2)18(23)22-17(20(25)26)12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t14-,17-/m0/s1
InChIKeyVHSMFAIFENDALE-YOEHRIQHSA-N
MW354.41 g/mol
LogP1.93
Rot. Bonds7

About (2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 54392610) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID54392610
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c1-13-8-10-16(11-9-13)19(24)21-14(2)18(23)22-17(20(25)26)12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t14-,17-/m0/s1
InChIKeyVHSMFAIFENDALE-YOEHRIQHSA-N
XLogP1.93
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 71442039
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 54312155
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
2-[[2-[[3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 123991972
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid (CID 54392610) is (2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid is Cc1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VHSMFAIFENDALE-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-8-10-16(11-9-13)19(24)21-14(2)18(23)22-17(20(25)26)12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t14-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54392610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).