2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

C17H32N4O6 — CID 18294601

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

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18294601) has the molecular formula C17H32N4O6 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18294601
Molecular FormulaC17H32N4O6
Molecular Weight388.47 g/mol
Exact Mass388.23
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(N)C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)C
InChIInChI=1S/C17H32N4O6/c1-6-9(4)12(18)15(24)19-7-11(23)20-13(8(2)3)16(25)21-14(10(5)22)17(26)27/h8-10,12-14,22H,6-7,18H2,1-5H3,(H,19,24)(H,20,23)(H,21,25)(H,26,27)
InChIKeyWJCZGSAZEAQKOJ-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-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(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-amino-3-methylpentanoyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18294365
(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104965307
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18235686
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18294528
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18294343
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18779390
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18224326
(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
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 22702457
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19941814

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (CID 18294601) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is CCC(C)C(N)C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is WJCZGSAZEAQKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O6/c1-6-9(4)12(18)15(24)19-7-11(23)20-13(8(2)3)16(25)21-14(10(5)22)17(26)27/h8-10,12-14,22H,6-7,18H2,1-5H3,(H,19,24)(H,20,23)(H,21,25)(H,26,27).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic 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-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18294601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).