(2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid

C13H26N2O3 — CID 87486900

IUPAC(2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N(C)C(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-8(2)7-11(13(17)18)14-12(16)10(5)15(6)9(3)4/h8-11H,7H2,1-6H3,(H,14,16)(H,17,18)/t10-,11-/m0/s1
InChIKeyIYNHMTIOSAUKFL-QWRGUYRKSA-N
MW258.36 g/mol
LogP1.33
Rot. Bonds7

About (2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid (PubChem CID 87486900) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid
PubChem CID87486900
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N(C)C(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-8(2)7-11(13(17)18)14-12(16)10(5)15(6)9(3)4/h8-11H,7H2,1-6H3,(H,14,16)(H,17,18)/t10-,11-/m0/s1
InChIKeyIYNHMTIOSAUKFL-QWRGUYRKSA-N
XLogP1.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid (CID 87486900) is (2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)N(C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid?
The InChIKey is IYNHMTIOSAUKFL-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-8(2)7-11(13(17)18)14-12(16)10(5)15(6)9(3)4/h8-11H,7H2,1-6H3,(H,14,16)(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 87486900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).