(2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid

C16H26N2O2 — CID 54010435

IUPAC(2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-12(2)10-15(16(19)20)18(5)11-13-6-8-14(9-7-13)17(3)4/h6-9,12,15H,10-11H2,1-5H3,(H,19,20)/t15-/m0/s1
InChIKeyKRYUKQGITRWYEQ-HNNXBMFYSA-N
MW278.40 g/mol
LogP2.68
Rot. Bonds7

About (2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid

(2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid (PubChem CID 54010435) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid
PubChem CID54010435
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-12(2)10-15(16(19)20)18(5)11-13-6-8-14(9-7-13)17(3)4/h6-9,12,15H,10-11H2,1-5H3,(H,19,20)/t15-/m0/s1
InChIKeyKRYUKQGITRWYEQ-HNNXBMFYSA-N
XLogP2.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70068903
4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid
CID 70068790
4-methyl-2-[methyl(naphthalen-2-ylmethyl)amino]pentanoic acid
CID 22928341
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid
CID 136550093
(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067547
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067664
[4-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]methanol
CID 112631174
2-[2-methoxyethyl(methyl)amino]-4-methylpentanoic acid
CID 18426364
(2S)-2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]butanoic acid
CID 125118009
2-[(4-acetamidophenyl)methyl-methylamino]butanoic acid
CID 65068255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid (CID 54010435) is (2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)Cc1ccc(N(C)C)cc1.
What is the InChIKey of (2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid?
The InChIKey is KRYUKQGITRWYEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)10-15(16(19)20)18(5)11-13-6-8-14(9-7-13)17(3)4/h6-9,12,15H,10-11H2,1-5H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid?
(2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid has a molecular weight of 278.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 54010435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).