(3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid

C14H23N3O3 — CID 65493688

IUPAC(3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)CCn1cccn1)CC(=O)O
InChIInChI=1S/C14H23N3O3/c1-11(2)8-12(9-14(19)20)10-15-13(18)4-7-17-6-3-5-16-17/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,15,18)(H,19,20)/t12-/m0/s1
InChIKeyOGXCJDLTLIQCAG-LBPRGKRZSA-N
MW281.36 g/mol
LogP1.53
Rot. Bonds9

About (3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid

(3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid (PubChem CID 65493688) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
PubChem CID65493688
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)CCn1cccn1)CC(=O)O
InChIInChI=1S/C14H23N3O3/c1-11(2)8-12(9-14(19)20)10-15-13(18)4-7-17-6-3-5-16-17/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,15,18)(H,19,20)/t12-/m0/s1
InChIKeyOGXCJDLTLIQCAG-LBPRGKRZSA-N
XLogP1.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 28788895
5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
CID 65493074
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
N-[(2S)-2-phenylpropyl]-3-pyrazol-1-ylpropanamide
CID 92707865
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
5-(3-pyrazol-1-ylpropanoylamino)hexanoic acid
CID 82854624
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43211036
(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
CID 82688879
5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 61172899

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid (CID 65493688) is (3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)CCn1cccn1)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid?
The InChIKey is OGXCJDLTLIQCAG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-11(2)8-12(9-14(19)20)10-15-13(18)4-7-17-6-3-5-16-17/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,15,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid?
(3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid is sourced from PubChem (CID 65493688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).