(3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid

C15H25N3O3 — CID 90016463

IUPAC(3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid
SMILESCN[C@@H](C)[C@H](O)[C@H](C)C(C(=O)O)N(C)Cc1ccncc1
InChIInChI=1S/C15H25N3O3/c1-10(14(19)11(2)16-3)13(15(20)21)18(4)9-12-5-7-17-8-6-12/h5-8,10-11,13-14,16,19H,9H2,1-4H3,(H,20,21)/t10-,11+,13?,14-/m1/s1
InChIKeyDVRYQTPBFYSKIR-ZZWXXDIBSA-N
MW295.38 g/mol
LogP0.57
Rot. Bonds8

About (3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid

(3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid (PubChem CID 90016463) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid
PubChem CID90016463
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid
SMILESCN[C@@H](C)[C@H](O)[C@H](C)C(C(=O)O)N(C)Cc1ccncc1
InChIInChI=1S/C15H25N3O3/c1-10(14(19)11(2)16-3)13(15(20)21)18(4)9-12-5-7-17-8-6-12/h5-8,10-11,13-14,16,19H,9H2,1-4H3,(H,20,21)/t10-,11+,13?,14-/m1/s1
InChIKeyDVRYQTPBFYSKIR-ZZWXXDIBSA-N
XLogP0.57
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanamide
CID 95131612
methyl 2-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanoate
CID 79406364
3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid
CID 60840331
3-[methyl(pyridin-4-ylmethyl)amino]butanehydrazide
CID 63571998
(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid
CID 122585936
N-methyl-2-(methylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 43564524
2-[[ethyl(pyridin-4-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 62637760
1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea
CID 86999519
3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323624
2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 115181125
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
N,N'-dimethyl-1-phenyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 62432915

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid?
The IUPAC name of (3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid (CID 90016463) is (3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid.
What is the SMILES notation for (3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid?
The canonical SMILES for (3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid is CN[C@@H](C)[C@H](O)[C@H](C)C(C(=O)O)N(C)Cc1ccncc1.
What is the InChIKey of (3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid?
The InChIKey is DVRYQTPBFYSKIR-ZZWXXDIBSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-10(14(19)11(2)16-3)13(15(20)21)18(4)9-12-5-7-17-8-6-12/h5-8,10-11,13-14,16,19H,9H2,1-4H3,(H,20,21)/t10-,11+,13?,14-/m1/s1.
What are the key properties of (3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid?
(3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid has a molecular weight of 295.38 g/mol, XLogP of 0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-hydroxy-3-methyl-5-(methylamino)-2-[methyl(pyridin-4-ylmethyl)amino]hexanoic acid is sourced from PubChem (CID 90016463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).