2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

C15H27N5O8 — CID 22652412

IUPAC2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C15H27N5O8/c1-5(18-13(25)8(16)4-9(17)23)12(24)19-10(6(2)21)14(26)20-11(7(3)22)15(27)28/h5-8,10-11,21-22H,4,16H2,1-3H3,(H2,17,23)(H,18,25)(H,19,24)(H,20,26)(H,27,28)
InChIKeyHPXCZZJNCMLGTH-UHFFFAOYSA-N
MW405.41 g/mol
LogP-4.49
Rot. Bonds11

About 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22652412) has the molecular formula C15H27N5O8 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID22652412
Molecular FormulaC15H27N5O8
Molecular Weight405.41 g/mol
Exact Mass405.19
IUPAC Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C15H27N5O8/c1-5(18-13(25)8(16)4-9(17)23)12(24)19-10(6(2)21)14(26)20-11(7(3)22)15(27)28/h5-8,10-11,21-22H,4,16H2,1-3H3,(H2,17,23)(H,18,25)(H,19,24)(H,20,26)(H,27,28)
InChIKeyHPXCZZJNCMLGTH-UHFFFAOYSA-N
XLogP-4.49
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
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-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22652399
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 22658838
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18300748
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 101266612
2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 71383252
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22658787
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 22652931
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 22652333
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoic acid
CID 18218968
4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653351
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250113
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22652409

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (CID 22652412) is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is CC(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O.
What is the InChIKey of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is HPXCZZJNCMLGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O8/c1-5(18-13(25)8(16)4-9(17)23)12(24)19-10(6(2)21)14(26)20-11(7(3)22)15(27)28/h5-8,10-11,21-22H,4,16H2,1-3H3,(H2,17,23)(H,18,25)(H,19,24)(H,20,26)(H,27,28).
What are the key properties of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 405.41 g/mol, XLogP of -4.49, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22652412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).