2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid

C15H28N4O6 — CID 18238948

IUPAC2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)O)C(C)C)C(C)O
InChIInChI=1S/C15H28N4O6/c1-6(2)10(15(24)25)18-13(22)8(4)17-14(23)11(9(5)20)19-12(21)7(3)16/h6-11,20H,16H2,1-5H3,(H,17,23)(H,18,22)(H,19,21)(H,24,25)
InChIKeyBKXWOKWUYWQWND-UHFFFAOYSA-N
MW360.41 g/mol
LogP-2.07
Rot. Bonds9

About 2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid

2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 18238948) has the molecular formula C15H28N4O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid
PubChem CID18238948
Molecular FormulaC15H28N4O6
Molecular Weight360.41 g/mol
Exact Mass360.20
IUPAC Name2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)O)C(C)C)C(C)O
InChIInChI=1S/C15H28N4O6/c1-6(2)10(15(24)25)18-13(22)8(4)17-14(23)11(9(5)20)19-12(21)7(3)16/h6-11,20H,16H2,1-5H3,(H,17,23)(H,18,22)(H,19,21)(H,24,25)
InChIKeyBKXWOKWUYWQWND-UHFFFAOYSA-N
XLogP-2.07
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 5-2.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18239309
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18254824
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18234513
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10234629
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18224555
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]pentanedioic acid
CID 18238934
(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 11352962
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18300748
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18239168
2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide
CID 118618423
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 92840389
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 5478841

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid (CID 18238948) is 2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid is CC(N)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)O)C(C)C)C(C)O.
What is the InChIKey of 2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The InChIKey is BKXWOKWUYWQWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6/c1-6(2)10(15(24)25)18-13(22)8(4)17-14(23)11(9(5)20)19-12(21)7(3)16/h6-11,20H,16H2,1-5H3,(H,17,23)(H,18,22)(H,19,21)(H,24,25).
What are the key properties of 2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 360.41 g/mol, XLogP of -2.07, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 18238948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).