2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid

C17H32N4O7 — CID 18239125

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H32N4O7/c1-6-7(2)11(15(25)21-13(10(5)23)17(27)28)19-16(26)12(9(4)22)20-14(24)8(3)18/h7-13,22-23H,6,18H2,1-5H3,(H,19,26)(H,20,24)(H,21,25)(H,27,28)
InChIKeyKHNPRCGMBIZISK-UHFFFAOYSA-N
MW404.46 g/mol
LogP-2.32
Rot. Bonds11

About 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18239125) has the molecular formula C17H32N4O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18239125
Molecular FormulaC17H32N4O7
Molecular Weight404.46 g/mol
Exact Mass404.23
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H32N4O7/c1-6-7(2)11(15(25)21-13(10(5)23)17(27)28)19-16(26)12(9(4)22)20-14(24)8(3)18/h7-13,22-23H,6,18H2,1-5H3,(H,19,26)(H,20,24)(H,21,25)(H,27,28)
InChIKeyKHNPRCGMBIZISK-UHFFFAOYSA-N
XLogP-2.32
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 5-2.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250433
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18232401
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18236483
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18234764
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18235686
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18239114
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237534
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250113
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22658787
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 175862232
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18253278
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18488301

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 18239125) is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is KHNPRCGMBIZISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O7/c1-6-7(2)11(15(25)21-13(10(5)23)17(27)28)19-16(26)12(9(4)22)20-14(24)8(3)18/h7-13,22-23H,6,18H2,1-5H3,(H,19,26)(H,20,24)(H,21,25)(H,27,28).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 404.46 g/mol, XLogP of -2.32, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18239125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).