(3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid

C14H24N4O3 — CID 102806615

IUPAC(3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid
SMILESCc1nn(C)cc1NC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H24N4O3/c1-9(2)5-11(6-13(19)20)7-15-14(21)16-12-8-18(4)17-10(12)3/h8-9,11H,5-7H2,1-4H3,(H,19,20)(H2,15,16,21)/t11-/m0/s1
InChIKeyUXPNKWYDJVDZKT-NSHDSACASA-N
MW296.37 g/mol
LogP1.99
Rot. Bonds7

About (3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid

(3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid (PubChem CID 102806615) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid
PubChem CID102806615
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name(3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid
SMILESCc1nn(C)cc1NC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H24N4O3/c1-9(2)5-11(6-13(19)20)7-15-14(21)16-12-8-18(4)17-10(12)3/h8-9,11H,5-7H2,1-4H3,(H,19,20)(H2,15,16,21)/t11-/m0/s1
InChIKeyUXPNKWYDJVDZKT-NSHDSACASA-N
XLogP1.99
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474760
(2S)-2-amino-N-(1,3-dimethylpyrazol-4-yl)-4-methylpentanamide
CID 103811522
(3S)-5-methyl-3-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65493485
5-methyl-3-[[(1-methylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65492256
1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea
CID 97434401
1-(1,3-dimethylpyrazol-4-yl)-3-[(2R)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea
CID 97434400
3-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]pentanoic acid
CID 102801321
2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-methylbutanamide
CID 103796990
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid
CID 103079354
5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
CID 65493074
(2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid
CID 107146663

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid (CID 102806615) is (3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid is Cc1nn(C)cc1NC(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid?
The InChIKey is UXPNKWYDJVDZKT-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N4O3/c1-9(2)5-11(6-13(19)20)7-15-14(21)16-12-8-18(4)17-10(12)3/h8-9,11H,5-7H2,1-4H3,(H,19,20)(H2,15,16,21)/t11-/m0/s1.
What are the key properties of (3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 102806615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).