(3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid

C13H26N2O3 — CID 65493705

IUPAC(3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C(N)C(C)C)CC(=O)O
InChIInChI=1S/C13H26N2O3/c1-8(2)5-10(6-11(16)17)7-15-13(18)12(14)9(3)4/h8-10,12H,5-7,14H2,1-4H3,(H,15,18)(H,16,17)/t10-,12?/m0/s1
InChIKeyTWQINIJWWJMYFQ-NUHJPDEHSA-N
MW258.36 g/mol
LogP1.22
Rot. Bonds8

About (3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65493705) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65493705
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C(N)C(C)C)CC(=O)O
InChIInChI=1S/C13H26N2O3/c1-8(2)5-10(6-11(16)17)7-15-13(18)12(14)9(3)4/h8-10,12H,5-7,14H2,1-4H3,(H,15,18)(H,16,17)/t10-,12?/m0/s1
InChIKeyTWQINIJWWJMYFQ-NUHJPDEHSA-N
XLogP1.22
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid (CID 65493705) is (3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)C(N)C(C)C)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is TWQINIJWWJMYFQ-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-8(2)5-10(6-11(16)17)7-15-13(18)12(14)9(3)4/h8-10,12H,5-7,14H2,1-4H3,(H,15,18)(H,16,17)/t10-,12?/m0/s1.
What are the key properties of (3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65493705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).