(2S,3S)-3-methyl-2-(methylamino)pentanoic acid

C7H15NO2 — CID 5288628

IUPAC(2S,3S)-3-methyl-2-(methylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC)C(=O)O
InChIInChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyKSPIYJQBLVDRRI-WDSKDSINSA-N
MW145.20 g/mol
LogP0.71
Rot. Bonds4

About (2S,3S)-3-methyl-2-(methylamino)pentanoic acid

(2S,3S)-3-methyl-2-(methylamino)pentanoic acid (PubChem CID 5288628) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(methylamino)pentanoic acid
PubChem CID5288628
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name(2S,3S)-3-methyl-2-(methylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC)C(=O)O
InChIInChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyKSPIYJQBLVDRRI-WDSKDSINSA-N
XLogP0.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

L-Isoleucine
CID 6306
Alloisoleucine, DL-
CID 99288
N-Acetyl-L-leucine
CID 70912
2-Amino-3-methylpentanoic acid
CID 791
acetyl-DL-leucine
CID 1995
N-Acetyl-D-leucine
CID 1241420
Alloisoleucine, D-
CID 94206
D-Isoleucine
CID 76551
N-Acetylisoleucine
CID 7036275
(2R)-2-Amino-3-Methylpentanoic Acid
CID 11051686
N-Methyl-L-valine
CID 444080
N-Methylleucine
CID 2777993

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(methylamino)pentanoic acid (CID 5288628) is (2S,3S)-3-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(methylamino)pentanoic acid is CC[C@H](C)[C@H](NC)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(methylamino)pentanoic acid?
The InChIKey is KSPIYJQBLVDRRI-WDSKDSINSA-N. The full InChI is InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(methylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(methylamino)pentanoic acid has a molecular weight of 145.20 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 5288628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).