2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid

C17H23N3O6 — CID 18223065

IUPAC2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H23N3O6/c1-10(15(23)20-13(17(25)26)7-8-14(21)22)19-16(24)12(18)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)
InChIKeyCYZBFPYMSJGBRL-UHFFFAOYSA-N
MW365.39 g/mol
LogP-0.50
Rot. Bonds10

About 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid

2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid (PubChem CID 18223065) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
PubChem CID18223065
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H23N3O6/c1-10(15(23)20-13(17(25)26)7-8-14(21)22)19-16(24)12(18)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)
InChIKeyCYZBFPYMSJGBRL-UHFFFAOYSA-N
XLogP-0.50
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanedioic acid
CID 15086435
4-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18246620
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175962053
4-amino-5-[[1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697783
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 10181616
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231
(4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 6420111
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid
CID 18497823
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18262819
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 100955564

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid?
The IUPAC name of 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid (CID 18223065) is 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid is CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid?
The InChIKey is CYZBFPYMSJGBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-10(15(23)20-13(17(25)26)7-8-14(21)22)19-16(24)12(18)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26).
What are the key properties of 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid?
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid has a molecular weight of 365.39 g/mol, XLogP of -0.50, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 18223065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).