2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid

C15H27N5O8 — CID 22700885

IUPAC2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C15H27N5O8/c1-6(18-13(25)8(16)3-4-10(17)23)12(24)19-9(5-21)14(26)20-11(7(2)22)15(27)28/h6-9,11,21-22H,3-5,16H2,1-2H3,(H2,17,23)(H,18,25)(H,19,24)(H,20,26)(H,27,28)
InChIKeyYWIUYKWOLQDRGQ-UHFFFAOYSA-N
MW405.41 g/mol
LogP-4.49
Rot. Bonds12

About 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22700885) has the molecular formula C15H27N5O8 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
PubChem CID22700885
Molecular FormulaC15H27N5O8
Molecular Weight405.41 g/mol
Exact Mass405.19
IUPAC Name2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C15H27N5O8/c1-6(18-13(25)8(16)3-4-10(17)23)12(24)19-9(5-21)14(26)20-11(7(2)22)15(27)28/h6-9,11,21-22H,3-5,16H2,1-2H3,(H2,17,23)(H,18,25)(H,19,24)(H,20,26)(H,27,28)
InChIKeyYWIUYKWOLQDRGQ-UHFFFAOYSA-N
XLogP-4.49
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 5-4.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18477881
4-amino-5-[[5-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265151
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18478381
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18483089
(3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 24856953
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 175735332
2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18223915
(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid
CID 10148432
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22704845
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18302637
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19999654
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18483153

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (CID 22700885) is 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is YWIUYKWOLQDRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O8/c1-6(18-13(25)8(16)3-4-10(17)23)12(24)19-9(5-21)14(26)20-11(7(2)22)15(27)28/h6-9,11,21-22H,3-5,16H2,1-2H3,(H2,17,23)(H,18,25)(H,19,24)(H,20,26)(H,27,28).
What are the key properties of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 405.41 g/mol, XLogP of -4.49, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22700885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).