2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid

C17H32N4O6 — CID 18236862

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H32N4O6/c1-8(2)6-11(19-14(23)10(5)18)15(24)20-12(7-22)16(25)21-13(9(3)4)17(26)27/h8-13,22H,6-7,18H2,1-5H3,(H,19,23)(H,20,24)(H,21,25)(H,26,27)
InChIKeyRBMBGVSMRQEXGP-UHFFFAOYSA-N
MW388.47 g/mol
LogP-1.43
Rot. Bonds11

About 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18236862) has the molecular formula C17H32N4O6 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID18236862
Molecular FormulaC17H32N4O6
Molecular Weight388.47 g/mol
Exact Mass388.23
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H32N4O6/c1-8(2)6-11(19-14(23)10(5)18)15(24)20-12(7-22)16(25)21-13(9(3)4)17(26)27/h8-13,22H,6-7,18H2,1-5H3,(H,19,23)(H,20,24)(H,21,25)(H,26,27)
InChIKeyRBMBGVSMRQEXGP-UHFFFAOYSA-N
XLogP-1.43
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18238748
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18238609
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18260690
(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-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
CID 171340718
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18297615
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18236933
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18236761
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18238768
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 22704358
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18232887
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 145458126

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (CID 18236862) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is CC(C)CC(NC(=O)C(C)N)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is RBMBGVSMRQEXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O6/c1-8(2)6-11(19-14(23)10(5)18)15(24)20-12(7-22)16(25)21-13(9(3)4)17(26)27/h8-13,22H,6-7,18H2,1-5H3,(H,19,23)(H,20,24)(H,21,25)(H,26,27).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 388.47 g/mol, XLogP of -1.43, 11 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)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18236862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).