2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid

C16H30N4O6 — CID 19941814

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(N)C(C)O)C(C)C)C(=O)O
InChIInChI=1S/C16H30N4O6/c1-7(2)12(20-14(23)11(17)9(5)21)15(24)18-6-10(22)19-13(8(3)4)16(25)26/h7-9,11-13,21H,6,17H2,1-5H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26)
InChIKeyBZSPDMIDWUJZGK-UHFFFAOYSA-N
MW374.44 g/mol
LogP-1.82
Rot. Bonds10

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 19941814) has the molecular formula C16H30N4O6 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID19941814
Molecular FormulaC16H30N4O6
Molecular Weight374.44 g/mol
Exact Mass374.22
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(N)C(C)O)C(C)C)C(=O)O
InChIInChI=1S/C16H30N4O6/c1-7(2)12(20-14(23)11(17)9(5)21)15(24)18-6-10(22)19-13(8(3)4)16(25)26/h7-9,11-13,21H,6,17H2,1-5H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26)
InChIKeyBZSPDMIDWUJZGK-UHFFFAOYSA-N
XLogP-1.82
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 5-1.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18224326
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18748051
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18224555
(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 11434427
(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104965307
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18294601
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid
CID 175702732
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18484510
4-amino-5-[[2-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265568
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748284
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18294365
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18235518

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 19941814) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CNC(=O)C(NC(=O)C(N)C(C)O)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is BZSPDMIDWUJZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6/c1-7(2)12(20-14(23)11(17)9(5)21)15(24)18-6-10(22)19-13(8(3)4)16(25)26/h7-9,11-13,21H,6,17H2,1-5H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 374.44 g/mol, XLogP of -1.82, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19941814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).