(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane

C9H23NO2 — CID 169240700

IUPAC(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane
SMILESCCC.CCC[C@H](NC)C(=O)O.[H][H]
InChIInChI=1S/C6H13NO2.C3H8.H2/c1-3-4-5(7-2)6(8)9;1-3-2;/h5,7H,3-4H2,1-2H3,(H,8,9);3H2,1-2H3;1H/t5-;;/m0../s1
InChIKeyCSHCCWMZJAYNML-XRIGFGBMSA-N
MW177.29 g/mol
LogP2.12
Rot. Bonds4

About (2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane

(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane (PubChem CID 169240700) has the molecular formula C9H23NO2 and a molecular weight of 177.29 g/mol. Its IUPAC name is (2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane.

Molecular Properties

Compound Name(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane
PubChem CID169240700
Molecular FormulaC9H23NO2
Molecular Weight177.29 g/mol
Exact Mass177.17
IUPAC Name(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane
SMILESCCC.CCC[C@H](NC)C(=O)O.[H][H]
InChIInChI=1S/C6H13NO2.C3H8.H2/c1-3-4-5(7-2)6(8)9;1-3-2;/h5,7H,3-4H2,1-2H3,(H,8,9);3H2,1-2H3;1H/t5-;;/m0../s1
InChIKeyCSHCCWMZJAYNML-XRIGFGBMSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(methylamino)pentanoic acid
CID 15677248
(2S)-2-(iodoamino)pentanoic acid
CID 175707899
(2S)-N-methyl-2-(methylamino)pentanamide
CID 143782023
butane;2-(hydroxyamino)pentanoic acid
CID 90041467
(2R)-2-(oxidoamino)pentanoic acid
CID 141472977
(2R)-2-[2-(methylamino)propanoylamino]pentanoic acid
CID 107564986
ethane;2-(methylamino)butanoic acid
CID 91558033
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
2-(methylamino)-4-pentoxybutanoic acid
CID 63034607
5-amino-2-(methylamino)hexanoic acid
CID 139342913
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
4-hydroperoxy-2-(methylamino)butanoic acid
CID 59881531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane?
The IUPAC name of (2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane (CID 169240700) is (2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane.
What is the SMILES notation for (2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane?
The canonical SMILES for (2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane is CCC.CCC[C@H](NC)C(=O)O.[H][H].
What is the InChIKey of (2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane?
The InChIKey is CSHCCWMZJAYNML-XRIGFGBMSA-N. The full InChI is InChI=1S/C6H13NO2.C3H8.H2/c1-3-4-5(7-2)6(8)9;1-3-2;/h5,7H,3-4H2,1-2H3,(H,8,9);3H2,1-2H3;1H/t5-;;/m0../s1.
What are the key properties of (2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane?
(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane has a molecular weight of 177.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane is sourced from PubChem (CID 169240700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).