2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

C15H28N4O6 — CID 18239309

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

About 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 18239309) 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]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID18239309
Molecular FormulaC15H28N4O6
Molecular Weight360.41 g/mol
Exact Mass360.20
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(C(=O)NC(C)C(=O)O)C(C)C)C(C)O
InChIInChI=1S/C15H28N4O6/c1-6(2)10(13(22)17-8(4)15(24)25)18-14(23)11(9(5)20)19-12(21)7(3)16/h6-11,20H,16H2,1-5H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25)
InChIKeyMGIFINBGYHCTHO-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]-3-methylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18238948
3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18238989
3-(2-aminopropanoylamino)-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234094
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 22658838
2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 25120389
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(15N)azanyl(1,2,3-13C3)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 132503633
(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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 16758239
(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydron;pentahydrate
CID 131855428
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209600

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 18239309) is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC(N)C(=O)NC(C(=O)NC(C(=O)NC(C)C(=O)O)C(C)C)C(C)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is MGIFINBGYHCTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6/c1-6(2)10(13(22)17-8(4)15(24)25)18-14(23)11(9(5)20)19-12(21)7(3)16/h6-11,20H,16H2,1-5H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic 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]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 18239309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).