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

C15H28N2O5 — CID 175102586

IUPAC2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)CC(NC(=O)CC(C)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)
InChIKeyUWQGXENAWSSBMQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.51
Rot. Bonds9

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

2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 175102586) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID175102586
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)CC(NC(=O)CC(C)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)
InChIKeyUWQGXENAWSSBMQ-UHFFFAOYSA-N
XLogP0.51
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoic acid
CID 90070574
(2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10574622
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 145458126
(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 145455650
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18302149
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18298685
4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 18488799
2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
CID 171340718
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18238748
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18236862

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 175102586) is 2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC(C)CC(NC(=O)CC(C)O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is UWQGXENAWSSBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22).
What are the key properties of 2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid?
2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 316.40 g/mol, XLogP of 0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 175102586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).