(2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid

C13H19NO2 — CID 70572600

IUPAC(2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid
SMILESCc1ccc(N(C)[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)12(13(15)16)14(4)11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyOICFGQOQBWELGC-LBPRGKRZSA-N
MW221.30 g/mol
LogP2.54
Rot. Bonds4

About (2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid

(2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid (PubChem CID 70572600) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid
PubChem CID70572600
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid
SMILESCc1ccc(N(C)[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)12(13(15)16)14(4)11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyOICFGQOQBWELGC-LBPRGKRZSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 14236032
3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid
CID 116537045
2-methylpropanoic acid;1,4-xylene
CID 142846820
2-[N-methyl-4-(trifluoromethylsulfonyl)anilino]propanoic acid
CID 62638656
(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
carbonic acid;1,4-xylene
CID 89415214
2-(dimethylamino)-3-methylbutanoic acid;hydrochloride
CID 71299250
2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid
CID 20848459
(4-methylphenyl)-(2-methylpropyl)carbamic acid;yttrium
CID 161236037
3-(N,4-dimethylanilino)butanenitrile
CID 82111722
3-[1-(N,4-dimethylanilino)ethyl]phenol
CID 82978141
(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one
CID 129091921

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid (CID 70572600) is (2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid is Cc1ccc(N(C)[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid?
The InChIKey is OICFGQOQBWELGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)12(13(15)16)14(4)11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid?
(2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 70572600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).