(2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid

C8H17NO2 — CID 58391176

IUPAC(2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid
SMILESCN[C@@H](C)C(C)[C@H](C)C(=O)O
InChIInChI=1S/C8H17NO2/c1-5(7(3)9-4)6(2)8(10)11/h5-7,9H,1-4H3,(H,10,11)/t5?,6-,7-/m0/s1
InChIKeyKENMDUGATGTINA-BYRXKDITSA-N
MW159.23 g/mol
LogP0.95
Rot. Bonds4

About (2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid

(2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid (PubChem CID 58391176) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid
PubChem CID58391176
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid
SMILESCN[C@@H](C)C(C)[C@H](C)C(=O)O
InChIInChI=1S/C8H17NO2/c1-5(7(3)9-4)6(2)8(10)11/h5-7,9H,1-4H3,(H,10,11)/t5?,6-,7-/m0/s1
InChIKeyKENMDUGATGTINA-BYRXKDITSA-N
XLogP0.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid?
The IUPAC name of (2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid (CID 58391176) is (2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid.
What is the SMILES notation for (2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid?
The canonical SMILES for (2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid is CN[C@@H](C)C(C)[C@H](C)C(=O)O.
What is the InChIKey of (2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid?
The InChIKey is KENMDUGATGTINA-BYRXKDITSA-N. The full InChI is InChI=1S/C8H17NO2/c1-5(7(3)9-4)6(2)8(10)11/h5-7,9H,1-4H3,(H,10,11)/t5?,6-,7-/m0/s1.
What are the key properties of (2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid?
(2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid has a molecular weight of 159.23 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,3-dimethyl-4-(methylamino)pentanoic acid is sourced from PubChem (CID 58391176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).