(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid

C10H20N2O3 — CID 139904392

IUPAC(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-4-5-6-8(10(14)15)12-9(13)7(2)11-3/h7-8,11H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyCMIWRWCBMQXPFF-YUMQZZPRSA-N
MW216.28 g/mol
LogP0.35
Rot. Bonds7

About (2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid (PubChem CID 139904392) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
PubChem CID139904392
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-4-5-6-8(10(14)15)12-9(13)7(2)11-3/h7-8,11H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyCMIWRWCBMQXPFF-YUMQZZPRSA-N
XLogP0.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[2-(methylamino)propanoylamino]pentanoic acid
CID 107564986
2-(2-acetamidopropanoylamino)hexanoic acid
CID 43469646
(2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid
CID 107824746
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 54546738
(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 107145683
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278
(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
(2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid
CID 120614475
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid (CID 139904392) is (2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid?
The InChIKey is CMIWRWCBMQXPFF-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-4-5-6-8(10(14)15)12-9(13)7(2)11-3/h7-8,11H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid?
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid has a molecular weight of 216.28 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 139904392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).