2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

C13H24N4O7 — CID 18745004

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C13H24N4O7/c1-6(2)10(17-11(22)7(14)4-18)13(24)16-8(5-19)12(23)15-3-9(20)21/h6-8,10,18-19H,3-5,14H2,1-2H3,(H,15,23)(H,16,24)(H,17,22)(H,20,21)
InChIKeyDGATWAOUZAVSID-UHFFFAOYSA-N
MW348.36 g/mol
LogP-3.88
Rot. Bonds10

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 18745004) has the molecular formula C13H24N4O7 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
PubChem CID18745004
Molecular FormulaC13H24N4O7
Molecular Weight348.36 g/mol
Exact Mass348.16
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C13H24N4O7/c1-6(2)10(17-11(22)7(14)4-18)13(24)16-8(5-19)12(23)15-3-9(20)21/h6-8,10,18-19H,3-5,14H2,1-2H3,(H,15,23)(H,16,24)(H,17,22)(H,20,21)
InChIKeyDGATWAOUZAVSID-UHFFFAOYSA-N
XLogP-3.88
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.36
LogP ≤ 5-3.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744744
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 19941959
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
CID 18743107
2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 145457797
4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18743607
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18745001
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71382753
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18743894
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18224171
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 88680167
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 54588479
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18262114

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 18745004) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is CC(C)C(NC(=O)C(N)CO)C(=O)NC(CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The InChIKey is DGATWAOUZAVSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O7/c1-6(2)10(17-11(22)7(14)4-18)13(24)16-8(5-19)12(23)15-3-9(20)21/h6-8,10,18-19H,3-5,14H2,1-2H3,(H,15,23)(H,16,24)(H,17,22)(H,20,21).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 348.36 g/mol, XLogP of -3.88, 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-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 18745004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).