2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid

C21H38N4O8 — CID 18747301

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C21H38N4O8/c1-6-11(4)17(21(32)33)25-19(30)14(9-10(2)3)24-18(29)13(7-8-15(27)28)23-20(31)16(22)12(5)26/h10-14,16-17,26H,6-9,22H2,1-5H3,(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33)
InChIKeyXSGYTTOTHMBDEO-UHFFFAOYSA-N
MW474.56 g/mol
LogP-0.81
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18747301) has the molecular formula C21H38N4O8 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
PubChem CID18747301
Molecular FormulaC21H38N4O8
Molecular Weight474.56 g/mol
Exact Mass474.27
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C21H38N4O8/c1-6-11(4)17(21(32)33)25-19(30)14(9-10(2)3)24-18(29)13(7-8-15(27)28)23-20(31)16(22)12(5)26/h10-14,16-17,26H,6-9,22H2,1-5H3,(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33)
InChIKeyXSGYTTOTHMBDEO-UHFFFAOYSA-N
XLogP-0.81
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 5-0.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 145458048
4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18295517
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 22704548
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18256690
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18749195
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18748902
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18295113
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18748807
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 175764762
2-[[2-[[2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 19967762
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18748762
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18295729

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid (CID 18747301) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is XSGYTTOTHMBDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O8/c1-6-11(4)17(21(32)33)25-19(30)14(9-10(2)3)24-18(29)13(7-8-15(27)28)23-20(31)16(22)12(5)26/h10-14,16-17,26H,6-9,22H2,1-5H3,(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 474.56 g/mol, XLogP of -0.81, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18747301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).