2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid

C21H29N5O9 — CID 19950142

IUPAC2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
SMILESCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C21H29N5O9/c1-10(24-19(32)13(22)8-11-2-4-12(27)5-3-11)18(31)25-14(6-7-16(23)28)20(33)26-15(21(34)35)9-17(29)30/h2-5,10,13-15,27H,6-9,22H2,1H3,(H2,23,28)(H,24,32)(H,25,31)(H,26,33)(H,29,30)(H,34,35)
InChIKeyNSQRFDRCRUMMTM-UHFFFAOYSA-N
MW495.49 g/mol
LogP-2.44
Rot. Bonds14

About 2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid

2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 19950142) has the molecular formula C21H29N5O9 and a molecular weight of 495.49 g/mol. Its IUPAC name is 2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
PubChem CID19950142
Molecular FormulaC21H29N5O9
Molecular Weight495.49 g/mol
Exact Mass495.20
IUPAC Name2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
SMILESCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C21H29N5O9/c1-10(24-19(32)13(22)8-11-2-4-12(27)5-3-11)18(31)25-14(6-7-16(23)28)20(33)26-15(21(34)35)9-17(29)30/h2-5,10,13-15,27H,6-9,22H2,1H3,(H2,23,28)(H,24,32)(H,25,31)(H,26,33)(H,29,30)(H,34,35)
InChIKeyNSQRFDRCRUMMTM-UHFFFAOYSA-N
XLogP-2.44
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 5-2.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid with MolForge

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Related Compounds

4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 19951328
5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 19950241
2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18479180
(4S)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 10283370
2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 19952414
4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19952600
5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19954047
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid
CID 19950218
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18231944
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699780
3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 19952471
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22659380

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid (CID 19950142) is 2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid is CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?
The InChIKey is NSQRFDRCRUMMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O9/c1-10(24-19(32)13(22)8-11-2-4-12(27)5-3-11)18(31)25-14(6-7-16(23)28)20(33)26-15(21(34)35)9-17(29)30/h2-5,10,13-15,27H,6-9,22H2,1H3,(H2,23,28)(H,24,32)(H,25,31)(H,26,33)(H,29,30)(H,34,35).
What are the key properties of 2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?
2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 495.49 g/mol, XLogP of -2.44, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 19950142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).