(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid

C15H23N3O3 — CID 79009145

IUPAC(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C=Cc1ccnn1C)CC(=O)O
InChIInChI=1S/C15H23N3O3/c1-11(2)8-12(9-15(20)21)10-16-14(19)5-4-13-6-7-17-18(13)3/h4-7,11-12H,8-10H2,1-3H3,(H,16,19)(H,20,21)/t12-/m0/s1
InChIKeyLECWISYEIPIVAV-LBPRGKRZSA-N
MW293.37 g/mol
LogP1.69
Rot. Bonds8

About (3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid

(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid (PubChem CID 79009145) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid
PubChem CID79009145
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C=Cc1ccnn1C)CC(=O)O
InChIInChI=1S/C15H23N3O3/c1-11(2)8-12(9-15(20)21)10-16-14(19)5-4-13-6-7-17-18(13)3/h4-7,11-12H,8-10H2,1-3H3,(H,16,19)(H,20,21)/t12-/m0/s1
InChIKeyLECWISYEIPIVAV-LBPRGKRZSA-N
XLogP1.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-ethyl-2-hydroxypentyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103770651
3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77058412
N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79252809
3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77111052
(2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 114004706
5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 77071057
5-methyl-3-[[(1-methylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65492256
(E)-N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 107232707
3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid
CID 77070699
(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid
CID 103804665
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103801130
5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid
CID 65494145

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid (CID 79009145) is (3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)C=Cc1ccnn1C)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid?
The InChIKey is LECWISYEIPIVAV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(2)8-12(9-15(20)21)10-16-14(19)5-4-13-6-7-17-18(13)3/h4-7,11-12H,8-10H2,1-3H3,(H,16,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.69, 8 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-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid is sourced from PubChem (CID 79009145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).