2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid

C12H22N4O6 — CID 18219282

IUPAC2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C12H22N4O6/c1-5(2)9(12(21)22)16-11(20)7(4-17)15-10(19)6(13)3-8(14)18/h5-7,9,17H,3-4,13H2,1-2H3,(H2,14,18)(H,15,19)(H,16,20)(H,21,22)
InChIKeyNCXTYSVDWLAQGZ-UHFFFAOYSA-N
MW318.33 g/mol
LogP-3.11
Rot. Bonds9

About 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid

2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18219282) has the molecular formula C12H22N4O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID18219282
Molecular FormulaC12H22N4O6
Molecular Weight318.33 g/mol
Exact Mass318.15
IUPAC Name2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C12H22N4O6/c1-5(2)9(12(21)22)16-11(20)7(4-17)15-10(19)6(13)3-8(14)18/h5-7,9,17H,3-4,13H2,1-2H3,(H2,14,18)(H,15,19)(H,16,20)(H,21,22)
InChIKeyNCXTYSVDWLAQGZ-UHFFFAOYSA-N
XLogP-3.11
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.33
LogP ≤ 5-3.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 175735286
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18219356
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 22653270
(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 44569003
4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653670
2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22652894
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 22653734
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22659872
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18483153
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 22653374
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 101266612
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22659792

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (CID 18219282) is 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is NCXTYSVDWLAQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O6/c1-5(2)9(12(21)22)16-11(20)7(4-17)15-10(19)6(13)3-8(14)18/h5-7,9,17H,3-4,13H2,1-2H3,(H2,14,18)(H,15,19)(H,16,20)(H,21,22).
What are the key properties of 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 318.33 g/mol, XLogP of -3.11, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18219282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).