acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid

C13H20N2O4 — CID 162691317

IUPACacetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid
SMILESCC(=O)O.CC(C)[C@H](NCc1ccncc1)C(=O)O
InChIInChI=1S/C11H16N2O2.C2H4O2/c1-8(2)10(11(14)15)13-7-9-3-5-12-6-4-9;1-2(3)4/h3-6,8,10,13H,7H2,1-2H3,(H,14,15);1H3,(H,3,4)/t10-;/m0./s1
InChIKeyPQWVDCJWRBDRRT-PPHPATTJSA-N
MW268.31 g/mol
LogP1.37
Rot. Bonds5

About acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid

acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid (PubChem CID 162691317) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid.

Molecular Properties

Compound Nameacetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid
PubChem CID162691317
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameacetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid
SMILESCC(=O)O.CC(C)[C@H](NCc1ccncc1)C(=O)O
InChIInChI=1S/C11H16N2O2.C2H4O2/c1-8(2)10(11(14)15)13-7-9-3-5-12-6-4-9;1-2(3)4/h3-6,8,10,13H,7H2,1-2H3,(H,14,15);1H3,(H,3,4)/t10-;/m0./s1
InChIKeyPQWVDCJWRBDRRT-PPHPATTJSA-N
XLogP1.37
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(pyridin-4-ylmethylamino)pentan-2-one
CID 143524446
3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid
CID 60890928
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
(2S)-3-methyl-N-(pyridin-4-ylmethyl)butan-2-amine
CID 28669868
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120510673
(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid?
The IUPAC name of acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid (CID 162691317) is acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid.
What is the SMILES notation for acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid?
The canonical SMILES for acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid is CC(=O)O.CC(C)[C@H](NCc1ccncc1)C(=O)O.
What is the InChIKey of acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid?
The InChIKey is PQWVDCJWRBDRRT-PPHPATTJSA-N. The full InChI is InChI=1S/C11H16N2O2.C2H4O2/c1-8(2)10(11(14)15)13-7-9-3-5-12-6-4-9;1-2(3)4/h3-6,8,10,13H,7H2,1-2H3,(H,14,15);1H3,(H,3,4)/t10-;/m0./s1.
What are the key properties of acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid?
acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid is sourced from PubChem (CID 162691317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).