(3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid

C16H28N4O3 — CID 126436725

IUPAC(3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid
SMILESCc1cc(C)n(CCN(C)C(=O)N[C@H](CC(=O)O)CC(C)C)n1
InChIInChI=1S/C16H28N4O3/c1-11(2)8-14(10-15(21)22)17-16(23)19(5)6-7-20-13(4)9-12(3)18-20/h9,11,14H,6-8,10H2,1-5H3,(H,17,23)(H,21,22)/t14-/m0/s1
InChIKeyJQJYVVZCCCTHMP-AWEZNQCLSA-N
MW324.43 g/mol
LogP2.03
Rot. Bonds8

About (3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid

(3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid (PubChem CID 126436725) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is (3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid
PubChem CID126436725
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name(3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid
SMILESCc1cc(C)n(CCN(C)C(=O)N[C@H](CC(=O)O)CC(C)C)n1
InChIInChI=1S/C16H28N4O3/c1-11(2)8-14(10-15(21)22)17-16(23)19(5)6-7-20-13(4)9-12(3)18-20/h9,11,14H,6-8,10H2,1-5H3,(H,17,23)(H,21,22)/t14-/m0/s1
InChIKeyJQJYVVZCCCTHMP-AWEZNQCLSA-N
XLogP2.03
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid with MolForge

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Related Compounds

(3R)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid
CID 126436726
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea
CID 125446904
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,6-dimethylheptan-4-amine
CID 115706653
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-4-pyrimidin-5-ylbenzamide
CID 119060682
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-3-(1-methyl-3-phenylpyrazol-5-yl)urea
CID 72868270
2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 63072604
2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-propan-2-ylamino]acetic acid
CID 60830854
(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695239
3,5-dimethyl-1-(3-methylbutyl)pyrazole
CID 59748002
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
2-(3,5-dimethylpyrazol-1-yl)-N-propan-2-ylacetamide
CID 19525814

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid (CID 126436725) is (3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid is Cc1cc(C)n(CCN(C)C(=O)N[C@H](CC(=O)O)CC(C)C)n1.
What is the InChIKey of (3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid?
The InChIKey is JQJYVVZCCCTHMP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-11(2)8-14(10-15(21)22)17-16(23)19(5)6-7-20-13(4)9-12(3)18-20/h9,11,14H,6-8,10H2,1-5H3,(H,17,23)(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid?
(3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid has a molecular weight of 324.43 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylcarbamoyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 126436725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).