2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid

C10H20N2O4 — CID 58605317

IUPAC2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid
SMILESCN[C@@H](CC(C)C)C(O)C(=O)NCC(=O)O
InChIInChI=1S/C10H20N2O4/c1-6(2)4-7(11-3)9(15)10(16)12-5-8(13)14/h6-7,9,11,15H,4-5H2,1-3H3,(H,12,16)(H,13,14)/t7-,9?/m0/s1
InChIKeyWLQWOCSBDQXRKO-JAVCKPHESA-N
MW232.28 g/mol
LogP-0.82
Rot. Bonds7

About 2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid

2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid (PubChem CID 58605317) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid
PubChem CID58605317
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid
SMILESCN[C@@H](CC(C)C)C(O)C(=O)NCC(=O)O
InChIInChI=1S/C10H20N2O4/c1-6(2)4-7(11-3)9(15)10(16)12-5-8(13)14/h6-7,9,11,15H,4-5H2,1-3H3,(H,12,16)(H,13,14)/t7-,9?/m0/s1
InChIKeyWLQWOCSBDQXRKO-JAVCKPHESA-N
XLogP-0.82
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-benzyl-2-hydroxy-5-methyl-3-(methylamino)hexanamide
CID 142265085
2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid
CID 134236014
2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid
CID 12769072
2-[[3-(dimethylamino)-2-hydroxyhexanoyl]amino]acetic acid;ethane;2-hydroxy-N-methyl-3-(methylamino)hexanamide
CID 143414316
2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642
2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18301059
sodium;2-[[(2S)-2-(2,2-dimethylhydrazinyl)-4-methylpentanoyl]amino]acetic acid;hydroxide
CID 172768548
2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane
CID 161158592
2-[2-(carboxymethylamino)-1-hydroxy-2-oxoethyl]butanedioic acid
CID 24800405
(4S)-2,6-dimethyl-4-(methylamino)heptan-3-ol
CID 118053388
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid (CID 58605317) is 2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid is CN[C@@H](CC(C)C)C(O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid?
The InChIKey is WLQWOCSBDQXRKO-JAVCKPHESA-N. The full InChI is InChI=1S/C10H20N2O4/c1-6(2)4-7(11-3)9(15)10(16)12-5-8(13)14/h6-7,9,11,15H,4-5H2,1-3H3,(H,12,16)(H,13,14)/t7-,9?/m0/s1.
What are the key properties of 2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid?
2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid has a molecular weight of 232.28 g/mol, XLogP of -0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid is sourced from PubChem (CID 58605317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).