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

C12H21N5O7 — CID 22658068

IUPAC2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
SMILESCC(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C12H21N5O7/c1-5(10(22)15-3-9(20)21)16-12(24)7(4-18)17-11(23)6(13)2-8(14)19/h5-7,18H,2-4,13H2,1H3,(H2,14,19)(H,15,22)(H,16,24)(H,17,23)(H,20,21)
InChIKeyMMEYMDOVGAMLCS-UHFFFAOYSA-N
MW347.33 g/mol
LogP-4.63
Rot. Bonds10

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

2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid (PubChem CID 22658068) has the molecular formula C12H21N5O7 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
PubChem CID22658068
Molecular FormulaC12H21N5O7
Molecular Weight347.33 g/mol
Exact Mass347.14
IUPAC Name2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
SMILESCC(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C12H21N5O7/c1-5(10(22)15-3-9(20)21)16-12(24)7(4-18)17-11(23)6(13)2-8(14)19/h5-7,18H,2-4,13H2,1H3,(H2,14,19)(H,15,22)(H,16,24)(H,17,23)(H,20,21)
InChIKeyMMEYMDOVGAMLCS-UHFFFAOYSA-N
XLogP-4.63
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.33
LogP ≤ 5-4.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
CID 18743107
2-[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 22703250
2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 176992724
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]acetic acid
CID 22652225
4-amino-2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 22652378
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]acetic acid
CID 22652207
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246514
2-[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]propanoylamino]acetic acid
CID 22652483
4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653335
4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653322
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetic acid
CID 18219014
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 22652324

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid (CID 22658068) is 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid is CC(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid?
The InChIKey is MMEYMDOVGAMLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O7/c1-5(10(22)15-3-9(20)21)16-12(24)7(4-18)17-11(23)6(13)2-8(14)19/h5-7,18H,2-4,13H2,1H3,(H2,14,19)(H,15,22)(H,16,24)(H,17,23)(H,20,21).
What are the key properties of 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid?
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid has a molecular weight of 347.33 g/mol, XLogP of -4.63, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 22658068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).